methyl 4-({2-[(phenylsulfonyl)amino]benzoyl}amino)benzoate | 824975-51-1

• 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: methyl 4-({2-[(phenylsulfonyl)amino]benzoyl}amino)benzoate
• 英文别名: methyl 4-[[2-(benzenesulfonamido)benzoyl]amino]benzoate
• CAS: 824975-51-1
• 化学式: C₂₁H₁₈N₂O₅S
• 分子量: 410.45
• InChiKey: FTOXJSMDKHMORW-UHFFFAOYSA-N

物化性质

• 密度：
  1.389±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl 4-({2-[(phenylsulfonyl)amino]benzoyl}amino)benzoate 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 84.0h， 以98%的产率得到4-(2-Phenylsulfonylaminobenzoylamino)benzoic Acid
  参考文献：
  名称：

  Discovery of new chemical leads for selective EP1 receptor antagonists

  摘要：

  A series of 4-({2-[alkyl(phenylsulfonyl)amino]phenoxy}methyl)benzoic acids were identified as functional PGE2 antagonists with selectivity for the EP1 receptor subtype starting from a chemical lead 1, which was found while screening our in-house compound library. Discovery of the optimized analogs 21-23 is presented here and structure-activity relationships (SAR) are also discussed. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.04.038
• 作为产物：
  描述：

  2-(苯磺酰胺基)苯酸甲酯 在 4-二甲氨基吡啶 、 sodium hydroxide 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 甲醇 、 乙二醇二甲醚 、 二氯甲烷 为溶剂， 反应 101.0h， 生成 methyl 4-({2-[(phenylsulfonyl)amino]benzoyl}amino)benzoate
  参考文献：
  名称：

  Discovery of new chemical leads for selective EP1 receptor antagonists

  摘要：

  A series of 4-({2-[alkyl(phenylsulfonyl)amino]phenoxy}methyl)benzoic acids were identified as functional PGE2 antagonists with selectivity for the EP1 receptor subtype starting from a chemical lead 1, which was found while screening our in-house compound library. Discovery of the optimized analogs 21-23 is presented here and structure-activity relationships (SAR) are also discussed. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.04.038

文献信息

• Discovery of new chemical leads for selective EP1 receptor antagonists
  作者：Atsushi Naganawa、Tetsuji Saito、Yuuki Nagao、Hiromu Egashira、Maki Iwahashi、Tohru Kambe、Masatoshi Koketsu、Hiroshi Yamamoto、Michiyoshi Kobayashi、Takayuki Maruyama、Shuichi Ohuchida、Hisao Nakai、Kigen Kondo、Masaaki Toda

  DOI：10.1016/j.bmc.2006.04.038

  日期：2006.8

  A series of 4-(2-[alkyl(phenylsulfonyl)amino]phenoxy}methyl)benzoic acids were identified as functional PGE2 antagonists with selectivity for the EP1 receptor subtype starting from a chemical lead 1, which was found while screening our in-house compound library. Discovery of the optimized analogs 21-23 is presented here and structure-activity relationships (SAR) are also discussed. (c) 2006 Elsevier Ltd. All rights reserved.