摩熵化学
数据库官网
小程序
打开微信扫一扫
首页 分子通 化学资讯 化学百科 反应查询 关于我们
请输入关键词

4-amino-N-(4-cyanophenyl)-benzene-sulfonamide | 25612-07-1

中文名称
——
中文别名
——
英文名称
4-amino-N-(4-cyanophenyl)-benzene-sulfonamide
英文别名
N1-(4-Cyanophenyl)sulfanilamide;4-amino-N-(4-cyanophenyl)benzenesulfonamide
4-amino-N-(4-cyanophenyl)-benzene-sulfonamide化学式
CAS
25612-07-1
化学式
C13H11N3O2S
mdl
——
分子量
273.315
InChiKey
PLPNDNWDSGFETI-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    178-179.5 °C
  • 沸点:
    513.1±60.0 °C(Predicted)
  • 密度:
    1.43±0.1 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    1.8
  • 重原子数:
    19
  • 可旋转键数:
    3
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    104
  • 氢给体数:
    2
  • 氢受体数:
    5

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    参考文献:
    名称:
    190.磺酰胺类。第一部分。根据酯氨解的一般理论,氨对磺酰氨基苯甲酸酯的作用
    摘要:
    DOI:
    10.1039/jr9450000732
  • 作为产物:
    描述:
    N-[4-[(4-cyanophenyl)-sulfamoyl]phenyl]acetamide盐酸 作用下, 以 丙酮 为溶剂, 反应 0.08h, 以66%的产率得到4-amino-N-(4-cyanophenyl)-benzene-sulfonamide
    参考文献:
    名称:
    设计,合成和评估取代的烟酰胺腺嘌呤二核苷酸(NAD +)合成酶抑制剂作为潜在的抗结核药
    摘要:
    烟酰胺腺嘌呤二核苷酸(NAD +)合成酶催化NAD +生物合成的最后一步。NAD +的消耗对活跃和休眠的结核分枝杆菌(Mtb)均具有杀菌作用。通过抑制Mtb的NAD +合成酶(NadE),我们期望消除NAD +的产生,这将导致生长和非复制Mtb的细胞死亡。已经研究了NadE抑制剂对各种病原体的抑制作用,但很少针对Mtb进行过测试。在这里,我们报道了先前由Brouillette等人报道的一系列脲磺酰胺的扩展。在对接研究的指导下,末端苯环上的取代基发生了变化,以了解该位置上取代基的结构-活性关系。测试化合物作为重组Mtb NadE和Mtb全细胞的抑制剂。尽管母体化合物对Mtb NadE的抑制作用非常弱(IC 50  = 1000 µM),但我们发现优化后的效价提高了10倍。用4-硝基取代母体化合物苯环上的3,4-二氯基团可得到4f,这是该系列化合物中最有效的,其IC 50为50Mtb NadE的90
    DOI:
    10.1016/j.bmcl.2017.08.012
点击查看最新优质反应信息

文献信息

  • Midazolam premedication reduces propofol requirements for sedation during regional anesthesia
    作者:Masashi Nakagawa、Tadanori Mammoto、Ayako Hazama、Takashi Kita、Tetsuya Akamatsu、Noriko Kambara、Toshiko Sakai、Yoshihiko Kishi
    DOI:10.1007/bf03020731
    日期:2000.1
    Purpose: Propofol is often used for sedation during spinal anesthesia. We investigated the effects of midazolam premedication on the propofol requirements and incidence of complications during sedation.Methods: In a prospective randomized, controlled, and single-blinded study, 50 patients undergoing elective gynecological surgery were randomly divided into control and midazolam groups. Patients in the midazolam group received 2 mg midazolam im 30 min before arrival at the operation room. After spinal anesthesia was instituted with intrathecal injection of hyperbaric tetracaine, we provided sedation using continuous infusion of propofol, The level of sedation was controlled at a level between "eyes closed but reusable to command" and "eyes closed but reusable to mild physical stimulation" by adjusting the infusion rate. During sedation, the propofol requirements and complications were recorded and patients were asked, two hours after the end of operation, whether they remembered intraoperative events.Results: In the midazolam group, the loading dose, steady state infusion rate, and overall infusion rate of propofol were 0.74 mg.kg(-1), 2.86 mg.kg(-1).hr(-1), and 3.32 mg.kg(-1).hr(-1), respectively, which were about 17% lower than those in the control group (P < 0.05). Moreover, midazolam premedication reduced the incidence of intraoperative memory (P < 0.05), but had no effects on other complications.Conclusion: Midazolam premedication reduced propofol requirements and the incidence of intraoperative memory during sedation, These effects on sedation using propofol during spinal anesthesia are considered beneficial for patients.
  • Sulfonamide Molecular Crystals: Thermodynamic and Structural Aspects
    作者:German L. Perlovich、Alex M. Ryzhakov、Valery V. Tkachev、Lars Kr. Hansen
    DOI:10.1021/cg1012389
    日期:2011.4.6
    The crystal structures of three sulfonamides with the structures C6H5-SO2NH-C6H5, C6H5-SO2NH-C6H4-R (R = 4-NO2), 4-NH2-C6H4-SO2NH-C6H4-R (R = 4-NO2; 4-CN) have been determined by X-ray diffraction. On the basis of our previous data and the obtained results, comparative analysis of crystal properties was performed: molecular conformational states, packing architecture, and hydrogen bond networks using graph set notations. Conformational flexibility of the bridge connecting two phenyl rings was studied and described by a correlation equation. Hydrogen bonds were grouped according to the frequency of hydrogen bond appearance within the definite graph set assignment. The strength of the T hydrogen bonds was evaluated. The influence of various molecular fragments on crystal lattice energy was analyzed. A correlation between melting points and fragmental molecular interactions in the crystal lattices was obtained. The thermodynamic aspects of the sulfonamide sublimation were studied by investigating the temperature dependence of vapor pressure using the transpiration method. A correlation between the Gibbs energy of the sublimation process and molecular H-bond acceptor factors was found. In addition, a regression equation was derived for describing the correlation between the sublimation entropy terms and crystal density data calculated from X-ray diffraction results. These dependencies allow us to predict sublimation thermodynamic parameters not knowing more than the molecular formula and crystal density.
  • Design, synthesis, and evaluation of substituted nicotinamide adenine dinucleotide (NAD+) synthetase inhibitors as potential antitubercular agents
    作者:Xu Wang、Yong-Mo Ahn、Adam G. Lentscher、Julia S. Lister、Robert C. Brothers、Malea M. Kneen、Barbara Gerratana、Helena I. Boshoff、Cynthia S. Dowd
    DOI:10.1016/j.bmcl.2017.08.012
    日期:2017.9
    value of 90 µM against Mtb NadE. Our modeling results show that these urea-sulfonamides potentially bind to the intramolecular ammonia tunnel, which transports ammonia from the glutaminase domain to the active site of the enzyme. This hypothesis is supported by data showing that, even when treated with potent inhibitors, NadE catalysis is restored when treated with exogenous ammonia. Most of these compounds
    烟酰胺腺嘌呤二核苷酸(NAD +)合成酶催化NAD +生物合成的最后一步。NAD +的消耗对活跃和休眠的结核分枝杆菌(Mtb)均具有杀菌作用。通过抑制Mtb的NAD +合成酶(NadE),我们期望消除NAD +的产生,这将导致生长和非复制Mtb的细胞死亡。已经研究了NadE抑制剂对各种病原体的抑制作用,但很少针对Mtb进行过测试。在这里,我们报道了先前由Brouillette等人报道的一系列脲磺酰胺的扩展。在对接研究的指导下,末端苯环上的取代基发生了变化,以了解该位置上取代基的结构-活性关系。测试化合物作为重组Mtb NadE和Mtb全细胞的抑制剂。尽管母体化合物对Mtb NadE的抑制作用非常弱(IC 50  = 1000 µM),但我们发现优化后的效价提高了10倍。用4-硝基取代母体化合物苯环上的3,4-二氯基团可得到4f,这是该系列化合物中最有效的,其IC 50为50Mtb NadE的90
  • 190. Sulphonamides. Part I. The action of ammonia on sulphanilamidobenzoic esters in the light of the general theory of ester ammonolysis
    作者:John H. Gorvin
    DOI:10.1039/jr9450000732
    日期:——
查看更多

同类化合物

(βS)-β-氨基-4-(4-羟基苯氧基)-3,5-二碘苯甲丙醇 (S)-(-)-7'-〔4(S)-(苄基)恶唑-2-基]-7-二(3,5-二-叔丁基苯基)膦基-2,2',3,3'-四氢-1,1-螺二氢茚 (S)-盐酸沙丁胺醇 (S)-3-(叔丁基)-4-(2,6-二甲氧基苯基)-2,3-二氢苯并[d][1,3]氧磷杂环戊二烯 (S)-2,2'-双[双(3,5-三氟甲基苯基)膦基]-4,4',6,6'-四甲氧基联苯 (S)-1-[3,5-双(三氟甲基)苯基]-3-[1-(二甲基氨基)-3-甲基丁烷-2-基]硫脲 (R)富马酸托特罗定 (R)-(-)-盐酸尼古地平 (R)-(+)-7-双(3,5-二叔丁基苯基)膦基7''-[((6-甲基吡啶-2-基甲基)氨基]-2,2'',3,3''-四氢-1,1''-螺双茚满 (R)-3-(叔丁基)-4-(2,6-二苯氧基苯基)-2,3-二氢苯并[d][1,3]氧杂磷杂环戊烯 (R)-2-[((二苯基膦基)甲基]吡咯烷 (N-(4-甲氧基苯基)-N-甲基-3-(1-哌啶基)丙-2-烯酰胺) (5-溴-2-羟基苯基)-4-氯苯甲酮 (5-溴-2-氯苯基)(4-羟基苯基)甲酮 (5-氧代-3-苯基-2,5-二氢-1,2,3,4-oxatriazol-3-鎓) (4S,5R)-4-甲基-5-苯基-1,2,3-氧代噻唑烷-2,2-二氧化物-3-羧酸叔丁酯 (4-溴苯基)-[2-氟-4-[6-[甲基(丙-2-烯基)氨基]己氧基]苯基]甲酮 (4-丁氧基苯甲基)三苯基溴化磷 (3aR,8aR)-(-)-4,4,8,8-四(3,5-二甲基苯基)四氢-2,2-二甲基-6-苯基-1,3-二氧戊环[4,5-e]二恶唑磷 (2Z)-3-[[(4-氯苯基)氨基]-2-氰基丙烯酸乙酯 (2S,3S,5S)-5-(叔丁氧基甲酰氨基)-2-(N-5-噻唑基-甲氧羰基)氨基-1,6-二苯基-3-羟基己烷 (2S,2''S,3S,3''S)-3,3''-二叔丁基-4,4''-双(2,6-二甲氧基苯基)-2,2'',3,3''-四氢-2,2''-联苯并[d][1,3]氧杂磷杂戊环 (2S)-(-)-2-{[[[[3,5-双(氟代甲基)苯基]氨基]硫代甲基]氨基}-N-(二苯基甲基)-N,3,3-三甲基丁酰胺 (2S)-2-[[[[[[((1R,2R)-2-氨基环己基]氨基]硫代甲基]氨基]-N-(二苯甲基)-N,3,3-三甲基丁酰胺 (2-硝基苯基)磷酸三酰胺 (2,6-二氯苯基)乙酰氯 (2,3-二甲氧基-5-甲基苯基)硼酸 (1S,2S,3S,5S)-5-叠氮基-3-(苯基甲氧基)-2-[(苯基甲氧基)甲基]环戊醇 (1-(4-氟苯基)环丙基)甲胺盐酸盐 (1-(3-溴苯基)环丁基)甲胺盐酸盐 (1-(2-氯苯基)环丁基)甲胺盐酸盐 (1-(2-氟苯基)环丙基)甲胺盐酸盐 (-)-去甲基西布曲明 龙胆酸钠 龙胆酸叔丁酯 龙胆酸 龙胆紫 龙胆紫 齐达帕胺 齐诺康唑 齐洛呋胺 齐墩果-12-烯[2,3-c][1,2,5]恶二唑-28-酸苯甲酯 齐培丙醇 齐咪苯 齐仑太尔 黑染料 黄酮,5-氨基-6-羟基-(5CI) 黄酮,6-氨基-3-羟基-(6CI) 黄蜡,合成物 黄草灵钾盐