4-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide | 477738-78-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 4-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
• CAS: 477738-78-6
• 化学式: C₂₄H₂₂ClFN₂O₅S₂
• 分子量: 537.032
• InChiKey: OQOPYHYINIESRI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  117
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-amino-1-(3-fluoro-2'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)piperidin-2-one 、 4-氯苯磺酰氯 在 potassium carbonate 作用下， 以 乙酸乙酯 为溶剂， 生成 4-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
  参考文献：
  名称：

  Sulfonamidolactam inhibitors of coagulation factor Xa

  摘要：

  As part of an effort to identify novel backups for previously reported pyrazole-based coagulation Factor Xa inhibitors, the pyrazole 5-carboxamide moiety was replaced by 3-(sulfonylamino)-2-piperidone. This led to the identification of a structurally diverse chemotype that was further optimized to incorporate neutral or weakly basic aryl and heteroaryl P1 groups while maintaining good potency versus Factor Xa. Substitution at the sulfonamide nitrogen provided further improvements in potency and as did introduction of alternate P4 moieties. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.054

文献信息

• Sulfonamidolactam inhibitors of coagulation factor Xa
  作者：Joanne M. Smallheer、Shuaige Wang、Mia L. Laws、Suanne Nakajima、Zilun Hu、Wei Han、Irina Jacobson、Joseph M. Luettgen、Karen A. Rossi、Alan R. Rendina、Robert M. Knabb、Ruth R. Wexler、Patrick Y.S. Lam、Mimi L. Quan

  DOI：10.1016/j.bmcl.2008.02.054

  日期：2008.4

  As part of an effort to identify novel backups for previously reported pyrazole-based coagulation Factor Xa inhibitors, the pyrazole 5-carboxamide moiety was replaced by 3-(sulfonylamino)-2-piperidone. This led to the identification of a structurally diverse chemotype that was further optimized to incorporate neutral or weakly basic aryl and heteroaryl P1 groups while maintaining good potency versus Factor Xa. Substitution at the sulfonamide nitrogen provided further improvements in potency and as did introduction of alternate P4 moieties. (C) 2008 Elsevier Ltd. All rights reserved.