4-(5-甲基噻吩-2-基)苯磺酰氯 | 923573-95-9

• 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: 4-(5-甲基噻吩-2-基)苯磺酰氯
• 英文名称: 4-(5-Methylthiophen-2-yl)benzene-1-sulfonyl chloride
• 英文别名: 4-(5-methylthiophen-2-yl)benzenesulfonyl chloride
• CAS: 923573-95-9
• 化学式: C₁₁H₉ClO₂S₂
• 分子量: 272.776
• InChiKey: SUZJDPWMCVHOHY-UHFFFAOYSA-N

物化性质

• 沸点：
  375.2±30.0 °C(Predicted)
• 密度：
  1.383±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  70.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(5-甲基噻吩-2-基)苯磺酰氯 在 吡啶 、 盐酸 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 14.0h， 生成 4-(5-methyl-thiophen-2-yl)-N-(2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)-benzenesulfonamide
  参考文献：
  名称：

  Studies towards the identification of a new generation of atypical antipsychotic agents

  摘要：

  A rational structure-activity relationship study around compound (1) is reported. The lead optimisation programme led to the identification of sulfonamide (25), a molecule combining dopamine D-2/D-3 receptor antagonism with serotonin 5-HT2A, 5-HT2C, 5-HT6 receptor antagonism for an effective treatment of schizophrenia. Compound (25) was shown to possess the required in vivo activity with no EPS liability. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.036

文献信息

• Studies towards the identification of a new generation of atypical antipsychotic agents
  作者：Vincenzo Garzya、Ian T. Forbes、Andrew D. Gribble、Mike S. Hadley、Andrew P. Lightfoot、Andrew H. Payne、Alexander B. Smith、Sara E. Douglas、David G. Cooper、Ian G. Stansfield、Malcom Meeson、Emma E. Dodds、Declan N.C. Jones、Martyn Wood、Charlie Reavill、Carol A. Scorer、Angela Worby、Graham Riley、Peter Eddershaw、Chris Ioannou、Daniele Donati、Jim J. Hagan、Emiliangelo A. Ratti

  DOI：10.1016/j.bmcl.2006.10.036

  日期：2007.1

  A rational structure-activity relationship study around compound (1) is reported. The lead optimisation programme led to the identification of sulfonamide (25), a molecule combining dopamine D-2/D-3 receptor antagonism with serotonin 5-HT2A, 5-HT2C, 5-HT6 receptor antagonism for an effective treatment of schizophrenia. Compound (25) was shown to possess the required in vivo activity with no EPS liability. (c) 2006 Elsevier Ltd. All rights reserved.