2-(N-甲基甲基磺酰胺)苯甲酸 | 401822-72-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-(N-甲基甲基磺酰胺)苯甲酸
• 英文名称: 2-[methyl(methylsulfonyl)amino]benzoic acid
• 英文别名: 2-(N-methylmethanesulfonamido)benzoic acid；2-(N-methylmethylsulfonamido)benzoic acid；2-(N-methyl-N-methylsulphonyl)aminobenzoic acid
• CAS: 401822-72-8
• 化学式: C₉H₁₁NO₄S
• mdl: MFCD00590216
• 分子量: 229.257
• InChiKey: OXAJWSLXTCIFFP-UHFFFAOYSA-N

物化性质

• 沸点：
  395.2±44.0 °C(Predicted)
• 密度：
  1.424±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2935009090

反应信息

• 作为反应物：
  描述：

  2-(N-甲基甲基磺酰胺)苯甲酸 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 生成 2-[methyl(methylsulfonyl)amino]benzoyl chloride
  参考文献：
  名称：

  [EN] LPXH INHIBITORS AS ANTI-INFECTIVE AGENTS
  [FR] INHIBITEURS DE LPXH EN TANT QU'AGENTS ANTI-INFECTIEUX

  摘要：

  The present invention relates to compounds of formula (IIIa), which are suitable for use as anti-infectives, particularly as antibiotics. X1is N or CH. …. is a single or a double bond. When …. is a single bond then X2is selected from the group consisting of CH, N, and N(O), and Y is selected from the group consisting of optionally substituted C3-C10alkyl, optionally substituted C3-C8cycloalkyl, optionally substituted phenyl, and optionally substituted 6-membered heteroaryl. When …. is a double bond then X2is C, and, and Y is selected from the group consisting of optionally substituted C3-C10alkylidene, and optionally substituted C3-C8cycloalkylidene. E is CH, C-OMe or N. Each instance of Z2is independently selected from CH, CF and N. The invention further relates to the use of such compounds in therapeutic applications, as well as pharmaceutical composition comprising such compounds.

  公开号：

  WO2022220725A1
• 作为产物：
  描述：

  4-hydroxy-1-methyl-2,2-dioxo-1H-2λ⁶,1-benzothiazine-3-carboxylic acid methyl ester 在 水 、 potassium hydroxide 作用下， 反应 7.0h， 以67%的产率得到2-(N-甲基甲基磺酰胺)苯甲酸
  参考文献：
  名称：

  2,1-Benzothiazine 2,2-Dioxides. 5*. Hydrolysis of Alkyl 1-R-4-Hydroxy-2,2-Dioxo-1Н-2λ6,1-Benzo-Thiazine-3-Carboxylates**

  摘要：

  Hydrolysis of 1-R-4-hydroxy-2,2-dioxo-1De-2 lambda(6),1-benzothiazine-3-carboxylate esters in HCl-AcOH-H2O mixture at 60A degrees D was accompanied by decarboxylation and led to 1-R-4-oxo-3,4-dihydro-1H-2 lambda(6),1-benzo-thiazine-2,2-diones. In the alkaline medium, regardless of the type of the substituent at position 1, analogous structural transformations occurred at first, but the thiazine ring was also destroyed along with the ester fragment when performing the reaction for a longer time.

  DOI：

  10.1007/s10593-014-1563-7

文献信息

• [EN] PYRAZOLO [1, 5 -A] PYRIMIDINES AS ANTIVIRAL AGENTS<br/>[FR] PYRAZOLO[1,5-A]PYRIMIDINES EN TANT QU'AGENTS ANTIVIRAUX
  申请人：GILEAD SCIENCES INC

  公开号：WO2011163518A1

  公开（公告）日：2011-12-29

  The invention provides compounds of Formula I or Formula II: (I), (II) or a pharmaceutically acceptable salt or ester, thereof, as described herein. The compounds and compositions thereof are useful for treating Pneumovirinae virus infections. The compounds, compositions, and methods provided are particularly useful for the treatment of Human respiratory syncytial virus infections.

  本发明提供了公式I或公式II的化合物：(I)、(II)或其药用可接受的盐或酯，如本文所述。这些化合物及其组合物可用于治疗副粘病毒感染。这些化合物、组合物和方法特别适用于治疗人类呼吸道合胞病毒感染。
• Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1–Nrf2 Protein–Protein Interaction
  作者：Fabio Begnini、Stefan Geschwindner、Patrik Johansson、Lisa Wissler、Richard J. Lewis、Emma Danelius、Andreas Luttens、Pierre Matricon、Jens Carlsson、Stijn Lenders、Beate König、Anna Friedel、Peter Sjö、Stefan Schiesser、Jan Kihlberg

  DOI：10.1021/acs.jmedchem.1c01975

  日期：2022.2.24

  Upregulation of the transcription factor Nrf2 by inhibition of the interaction with its negative regulator Keap1 constitutes an opportunity for the treatment of disease caused by oxidative stress. We report a structurally unique series of nanomolar Keap1 inhibitors obtained from a natural product-derived macrocyclic lead. Initial exploration of the structure-activity relationship of the lead, followed

  通过抑制与其负调节因子 Keap1 的相互作用来上调转录因子 Nrf2 构成了治疗由氧化应激引起的疾病的机会。我们报告了从天然产物衍生的大环铅中获得的一系列结构独特的纳摩尔级 Keap1 抑制剂。对先导化合物的构效关系进行初步探索，然后进行结构导向优化，使抑制效力提高了 100 倍。纳摩尔抑制剂的大环核心定位三个药效团单元，用于与 Keap1 的关键残基（包括 R415、R483 和 Y572）进行有效相互作用。配体优化导致配位水分子从 Keap1 结合位点移位，并显着改变热力学曲线。此外，R415 和 R483 的微小重组伴随着配体之间亲和力的重大差异。因此，本研究表明在设计高亲和力配体时考虑 Keap1 结合位点的水合作用和灵活性的重要性。
• 4-benzoyl isoxazoles derivatives and their use as herbicides
  申请人：——

  公开号：US20020045551A1

  公开（公告）日：2002-04-18

  4-Benzoylisoxazole derivatives of formula (I), wherein R 1 represents hydrogen or ester; R 1 represents alkyl, haloalkyl or optionally substituted cycloalkyl; R 2 represents halogen, optionally halogenated alkyl, alkenyl or alkynyl; alkyl substituted by one or more groups —OR 5 ; nitro, cyano, —CO 2 R 5 , —S(O) p R 6 , —O(CH 2 ) m OR 5 , —COR 5 , —NR 5 R 6 , —N(R 8 )SO q R 7 , —CONR 9 R 10 or —OR 51 ; optionally substituted phenyl; R 3 represents —S(O) q R 7 ; X represents —N(R 8 )—; n represents zero or an integer from one to four; R 5 , R 51 and R 6 independently represent hydrogen, optionally halogenated alkyl, alkenyl or alkynyl; optionally substituted phenyl; or cycloalkyl; R 7 represents alkyl, alkenyl or alkynyl optionally substituted by halogens; cycloalkyl; optionally substituted phenyl; or amino; R 8 represents hydrogen; alkyl, alkenyl or alkynyl optionally substituted by halogens; cycloalkyl; optionally substituted phenyl; or alkoxy; m is 1, 2 or 3; p is 0, 1 or 2; and q is zero or two; and their used as herbicides is described.

  公式（I）中的4-苯甲酰异噁唑衍生物，其中R1表示氢或酯；R1表示烷基，卤代烷基或可选取代的环烷基；R2表示卤素，可选卤代烷基，烯烃基或炔基；烷基被一个或多个基团-OR5取代；硝基，氰基，-CO2R5，-S（O）pR6，-O（CH2）mOR5，-COR5，-NR5R6，-N（R8）SOqR7，-CONR9R10或-OR51；可选取代的苯基；R3表示-S（O）qR7；X表示-N（R8）-；n表示零或从一到四的整数；R5、R51和R6独立地表示氢，可选卤代烷基，烯烃基或炔基；可选取代的苯基；或环烷基；R7表示烷基，烯烃基或炔基，可选取代卤素；环烷基；可选取代的苯基；或氨基；R8表示氢；烷基，烯烃基或炔基，可选取代卤素；环烷基；可选取代的苯基；或烷氧基；m为1、2或3；p为0、1或2；q为零或二；并描述了它们作为除草剂的用途。
• PYRAZOLO[1,5-A]PYRIMIDINES FOR ANTIVIRAL TREATMENT
  申请人：Babaoglu Kerim

  公开号：US20120003215A1

  公开（公告）日：2012-01-05

  The invention provides compounds of Formula I or Formula II: or a pharmaceutically acceptable salt or ester, thereof, as described herein. The compounds and compositions thereof are useful for treating Pneumovirinae virus infections. The compounds, compositions, and methods provided are particularly useful for the treatment of Human respiratory syncytial virus infections.

  本发明提供了公式I或公式II的化合物：或其药学上可接受的盐或酯，如本文所述。这些化合物及其组合物对于治疗Pneumovirinae病毒感染非常有用。提供的化合物，组合物和方法特别适用于治疗人类呼吸道合胞病毒感染。
• Compositions and methods for chemical exchange saturation transfer (CEST) based magnetic resonance imaging (MRI)
  申请人：THE JOHNS HOPKINS UNIVERSITY

  公开号：US10188754B2

  公开（公告）日：2019-01-29

  Compositions and methods for chemical exchange saturation transfer (CEST) based magnetic resonance imaging (MRI) or frequency labeled exchange (FLEX) imaging are disclosed. Beta-hydroxycarboxylate and beta-aminocarboxylate derivatives including salicylic acid, salicylates, salicylic acid prodrugs, N-alkyl/aryl/acyl/sulfonyl-anthranilic acid analogs, and any aromatic compound with OH/NH group ortho to the carboxylic acid group are disclosed. Such compounds can be used as general MRI organic contrast agents and produce significantly improved contrast in MR images detectable through CEST or FLEX.

  本研究公开了基于化学交换饱和转移（CEST）的磁共振成像（MRI）或频率标记交换（FLEX）成像的组合物和方法。本发明公开了β-羟基羧酸盐和β-氨基羧酸盐衍生物，包括水杨酸、水杨酸盐、水杨酸原药、N-烷基/芳基/酰基/磺酰基-蒽酸类似物，以及羧酸基团正交有 OH/NH 基团的任何芳香族化合物。这些化合物可用作一般的核磁共振成像有机对比剂，并能显著改善通过 CEST 或 FLEX 检测到的核磁共振成像对比度。