2,4-Dichloro-5-[3-cyano-6-(4-hydroxy-phenyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-benzenesulfonyl chloride | 866770-78-7

• 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: 2,4-Dichloro-5-[3-cyano-6-(4-hydroxy-phenyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-benzenesulfonyl chloride
• CAS: 866770-78-7
• 化学式: C₂₂H₁₅Cl₃N₂O₄S₂
• 分子量: 541.863
• InChiKey: RYANFTLBVVFTSZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.08
• 重原子数：
  33.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  107.26
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  吗啉 、 2,4-Dichloro-5-[3-cyano-6-(4-hydroxy-phenyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-benzenesulfonyl chloride 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 2,4-Dichloro-N-[3-cyano-6-(4-hydroxy-phenyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-5-(morpholine-4-sulfonyl)-benzamide
  参考文献：
  名称：

  Structure–activity relationships of novel potent MurF inhibitors

  摘要：

  A novel class of MurF inhibitors was discovered and structure-activity relationship studies have led to several potent compounds with IC50 = 22 similar to 70 nM. Unfortunately, none of these potent MurF inhibitors exhibited significant antibacterial activity even in the presence of bacterial cell permeabilizers. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.09.073
• 作为产物：
  描述：

  2,4-Dichloro-5-chlorosulfonyl-benzoyl chloride 、 以 甲苯 为溶剂， 反应 20.0h， 生成 2,4-Dichloro-5-[3-cyano-6-(4-hydroxy-phenyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-benzenesulfonyl chloride
  参考文献：
  名称：

  Structure–activity relationships of novel potent MurF inhibitors

  摘要：

  A novel class of MurF inhibitors was discovered and structure-activity relationship studies have led to several potent compounds with IC50 = 22 similar to 70 nM. Unfortunately, none of these potent MurF inhibitors exhibited significant antibacterial activity even in the presence of bacterial cell permeabilizers. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.09.073