N-benzylidene-4-sulfamoylaniline

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-benzylidene-4-sulfamoylaniline
• 化学式: C₁₃H₁₂N₂O₂S
• 分子量: 260.316
• InChiKey: OPUFYXLEFFRGSQ-XNTDXEJSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.08
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  72.52
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  N-benzylidene-4-sulfamoylaniline 以62%的产率得到
  参考文献：
  名称：

  KAMDAR, G. C.;CHAVDA, A. C.;PARIKH, A. R., J. INDIAN CHEM. SOC., 64,(1987) N 5, 298-301

  摘要：

  DOI：
• 作为产物：
  描述：

  磺胺 以58%的产率得到
  参考文献：
  名称：

  ZIEGLER E.; RUEF W., Z. NATURFORSCH. , 1975, 30B, NO 11-12, 946-950

  摘要：

  DOI：

文献信息

• 1,2-diphenylpyrrole derivatives, their preparation and their therapeutic
  申请人：Sankyo Company, Limited

  公开号：US05908858A1

  公开（公告）日：1999-06-01

  Compounds of formula (I) and (II): ##STR1## \x9bwherein R is hydrogen, halogen or alkyl; R.sup.1 is alkyl, amino or substituted amino; R.sup.2 is optionally substituted phenyl; R.sup.3 is hydrogen, halogen or optionally substituted alkyl; R.sup.4 is hydrogen, optionally substituted alkyl, cycloalkyl, aryl, or aralkyl! have valuable analgesic, anti-inflammatory, anti-pyretic and anti-allergic activities and have the ability to inhibit the production of leukotrienes and to inhibit bone resorption. They are relatively free from the side effects which generally result from the administration of compounds having these kinds of activities.

  化合物的化学式(I)和(II)：其中R为氢、卤素或烷基；R.sup.1为烷基、氨基或取代氨基；R.sup.2为可选择取代的苯基；R.sup.3为氢、卤素或可选择取代的烷基；R.sup.4为氢、可选择取代的烷基、环烷基、芳基或芳基烷基！具有宝贵的镇痛、抗炎、退热和抗过敏活性，并具有抑制白三烯产生和抑制骨吸收的能力。它们相对缺乏通常由于使用具有这些活性的化合物而产生的副作用。
• Solvent-free synthesis of azomethines, spectral correlations and antimicrobial activities of some E-benzylidene-4-chlorobenzenamines
  作者：R. Suresh、S. P. Sakthinathan、D. Kamalakkannan、K. Ranganathan、K. Sathiyamoorthi、V. Mala、R. Arulkumaran、S. Vijayakumar、R. Sundararajan、G. Vanangamudi、M. Subramanian、G. Thirunarayanan、G. Vanaja、P. Kanagambal

  DOI：10.4314/bcse.v29i2.10

  日期：——

  Some azomethines including substituted benzylidene-4-chlorobenzenamines (E-imines) have been synthesized by fly-ash: PTS catalyzed microwave assisted condensation of 4-chloroaniline and substituted benzaldehydes under solvent-free conditions. The yield of the imines has been found to be more than 85%. The purity of all imines has been checked using their physical constants and UV, IR and NMR spectral data. These spectral data have been correlated with Hammett substituent constants and F and R parameters using single and multi-linear regression analysis. From the results of statistical analysis, the effect of substituents on the above spectral data has been studied. The antimicrobial activities of all imines have been studied using standard methods.

  一些偶氮甲碱，包括取代苄叉-4-氯苯胺（E-亚胺），已在无溶剂条件下通过飞灰：PTS催化的微波辅助缩合4-氯苯胺和取代苯甲醛合成。亚胺的产率已发现超过85%。所有亚胺的纯度已通过其物理常数以及紫外、红外和核磁共振光谱数据进行检查。这些光谱数据已通过单一和多元线性回归分析与Hammett取代常数以及F和R参数相关联。从统计分析的结果中，研究了取代基对上述光谱数据的影响。所有亚胺的抗菌活性已采用标准方法进行研究。
• Synthesis, experimental antimicrobial activity, theoretical vibrational analysis, quantum chemical modeling and molecular docking studies of (E)-4-(benzylideneamino)benzenesulfonamide
  作者：R. Muthukumar、M. Karnan、N. Elangovan、M. Karunanidhi、Vidya Sankarapandian、K. Venkateswaran

  DOI：10.1016/j.molstruc.2022.133187

  日期：2022.9

  (E)-4-(benzylideneamino)benzenesulfonamide (M1) compound was synthesized with a reaction of benzaldehyde and sulfanilamide; the resulting compound was confirmed with characterization studies like Infrared, UV-Visible, 1HNMR, and 13CNMR. M1 compound compared with theoretical study consuming DFT with support of Gaussian 09 software package. The Infrared was done by DFT way with B3LYP/631G+(d,p) and B3LYP/6311G+(d

  (E)-4-(亚苄基氨基)苯磺酰胺(M1)化合物由苯甲醛和磺胺反应合成；通过红外、紫外-可见、 1 HNMR 和13等表征研究证实了所得化合物核磁共振。M1 化合物与在 Gaussian 09 软件包支持下使用 DFT 的理论研究进行比较。红外是通过 DFT 方式使用 B3LYP/631G+(d,p) 和 B3LYP/6311G+(d,p) 基组完成的。物理特性 (ADMET) 显示出优异的生物活性得分，该得分为 0.55，由瑞士 ADME 在线工具完成。MD课程由Auto-dock完成；它显示与人羰基还原酶（4Z3D）蛋白相互作用的最高结合能是-7.66。Discovery Studio 用于蛋白质制备和结果可视化。ELF、LOL、ALIE 和 RDG 等波函数显示了从 Multiwfn 软件计算得出的出色结果。抗菌活性研究表明，与克林霉素（阳性对照）相比，该化合物具有较高的抗菌活性。
• Selective COX-2 inhibitors. Part 2: Synthesis and biological evaluation of 4-benzylideneamino- and 4-phenyliminomethyl-benzenesulfonamides
  作者：Shwu-Jiuan Lin、Wei-Jern Tsai、Wen-Fei Chiou、Tsang-Hsiung Yang、Li-Ming Yang

  DOI：10.1016/j.bmc.2007.11.033

  日期：2008.3

  Two series of 4-benzylideneamino- and 4-phenyliminomethyl-benzenesulfonamide derivatives were designed and synthesized for the evaluation as selective cyclooxygenase-2 (COX-2) inhibitors in a cellular assay using human whole blood (HWB). Extensive structure-activity relationships (SAR) were studied within these series. Several compounds were found to be novel and selective COX-2 inhibitors. Among them, the most potent and selective was 4-(3-carboxy-4-hydroxy-benzylideneamino)benzenesulfonamide (20, LA2135), (IC50'S for COX- 1: 85.13 mu M; COX-2: 0.74 mu M; SI: 114.5), being more active COX-2 selective than celecoxib. (C) 2007 Elsevier Ltd. All rights reserved.
• 1,2-Diphenylpyrrole derivatives, their preparation and their therapeutic uses
  申请人：Daiichi Sankyo Company, Limited

  公开号：EP0799823B1

  公开（公告）日：2007-10-31