2-N-(2-fluorobenzoyl)-amide-5-chloro-4'-methylsulfonyl-benzophenone | 674803-08-8

• 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: 2-N-(2-fluorobenzoyl)-amide-5-chloro-4'-methylsulfonyl-benzophenone
• 英文别名: N-[4-chloro-2-(4-methylsulfonylbenzoyl)phenyl]-2-fluorobenzamide
• CAS: 674803-08-8
• 化学式: C₂₁H₁₅ClFNO₄S
• 分子量: 431.872
• InChiKey: YSOFJHFDIIBJPV-UHFFFAOYSA-N

物化性质

• 沸点：
  583.0±50.0 °C(Predicted)
• 密度：
  1.418±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.37
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  80.31
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-N-(2-fluorobenzoyl)-amide-5-chloro-4'-methylsulfonyl-benzophenone 在 四氯化钛 、 锌 作用下， 以 四氢呋喃 为溶剂， 反应 1.5h， 生成 2-(2-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-chloroindole
  参考文献：
  名称：

  Discovery of 2-Phenyl-3-sulfonylphenyl-indole derivatives as a new class of selective COX-2 inhibitors

  摘要：

  2-Sulfonylphenyl-3-phenyl-indole derivatives have been reported to be highly potent and selective COX-2 inhibitors previously. In this paper, the regio-isomeric analogues-2-phenyl-3-sulfonylphenyl-indoles were identified as potent and selective COX-2 inhibitors. This work led to the discovery of compounds 4a and 8a possessing higher activity than Celecoxib on cellular assay. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2003.09.008
• 作为产物：
  描述：

  邻氟苯甲酰氯 、 2-amino-5-chloro-4'-(methylsulfonyl)benzophenone 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 2-N-(2-fluorobenzoyl)-amide-5-chloro-4'-methylsulfonyl-benzophenone
  参考文献：
  名称：

  Discovery of 2-Phenyl-3-sulfonylphenyl-indole derivatives as a new class of selective COX-2 inhibitors

  摘要：

  2-Sulfonylphenyl-3-phenyl-indole derivatives have been reported to be highly potent and selective COX-2 inhibitors previously. In this paper, the regio-isomeric analogues-2-phenyl-3-sulfonylphenyl-indoles were identified as potent and selective COX-2 inhibitors. This work led to the discovery of compounds 4a and 8a possessing higher activity than Celecoxib on cellular assay. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2003.09.008