2-甲基-3-硼酸嚬哪醇酯苯磺酰胺 | 1261295-10-6

• 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-甲基-3-硼酸嚬哪醇酯苯磺酰胺
• 中文别名: 2-甲基-3-硼酸频哪醇酯苯磺酰胺
• 英文名称: 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• 英文别名: methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide；2-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• CAS: 1261295-10-6
• 化学式: C₁₃H₂₀BNO₄S
• 分子量: 297.183
• InChiKey: HHJJEPKLXMKELN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.94
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  87
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  2-甲基-3-硼酸嚬哪醇酯苯磺酰胺 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 溶剂黄146 作用下， 以 四氯化碳 为溶剂， 生成 2-sulfamoyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl acetate
  参考文献：
  名称：

  Synthesis of new acylsulfamoyl benzoxaboroles as potent inhibitors of HCV NS3 protease

  摘要：

  HCV NS3/4A serine protease is essential for the replication of the HCV virus and has been a clinically validated target. A series of HCV NS3/4A protease inhibitors containing a novel acylsulfamoyl benzoxaborole moiety at the P1 ' region was synthesized and evaluated. The resulting P1-P3 and P2-P4 macrocyclic inhibitors exhibited sub-nanomolar potency in the enzymatic assay and low nanomolar activity in the cell-based replicon assay. The in vivo PK evaluations of selected compounds are also described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.007
• 作为产物：
  描述：

  3-溴-2-甲基苯磺酰氯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 ammonium hydroxide 、 potassium acetate 作用下， 以 1,4-二氧六环 为溶剂， 生成 2-甲基-3-硼酸嚬哪醇酯苯磺酰胺
  参考文献：
  名称：

  Synthesis of new acylsulfamoyl benzoxaboroles as potent inhibitors of HCV NS3 protease

  摘要：

  HCV NS3/4A serine protease is essential for the replication of the HCV virus and has been a clinically validated target. A series of HCV NS3/4A protease inhibitors containing a novel acylsulfamoyl benzoxaborole moiety at the P1 ' region was synthesized and evaluated. The resulting P1-P3 and P2-P4 macrocyclic inhibitors exhibited sub-nanomolar potency in the enzymatic assay and low nanomolar activity in the cell-based replicon assay. The in vivo PK evaluations of selected compounds are also described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.007