N-tert-butyl-4-(5-(5-chloropyridin-2-ylamino)quinolin-3-yl)benzenesulfonamide | 959932-19-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: N-tert-butyl-4-(5-(5-chloropyridin-2-ylamino)quinolin-3-yl)benzenesulfonamide
• 英文别名: N-tert-butyl-4-[5-[(5-chloropyridin-2-yl)amino]quinolin-3-yl]benzenesulfonamide
• CAS: 959932-19-5
• 化学式: C₂₄H₂₃ClN₄O₂S
• 分子量: 466.991
• InChiKey: OBLQTSBUQFNCJS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  92.4
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N-tert-butyl-4-(5-(5-chloropyridin-2-ylamino)quinolin-3-yl)benzenesulfonamide 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 4-(5-(5-Chloropyridin-2-ylamino)quinolin-3-yl)benzenesulfonamide
  参考文献：
  名称：

  3,5-Disubstituted quinolines as novel c-Jun N-terminal kinase inhibitors

  摘要：

  The structure-based design and synthesis of a novel series of c-Jun N-terminal kinase (JNK) inhibitors with selectivity against p38 is reported. The unique structure of 3,5-disubstituted quinolines (2) was developed from the previously reported 4-(2,7-phenanthrolin-9-yl)phenol (1). The X-ray crystal structure of 16a in JNK3 reveals an unexpected binding mode for this new scaffold with protein.

  DOI：

  10.1016/j.bmcl.2007.08.054
• 作为产物：
  描述：

  、 alkaline earth salt of/the/ methylsulfuric acid 在 tris(dibenzylideneacetone)dipalladium (0) caesium carbonate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 乙二醇二甲醚 为溶剂， 生成 N-tert-butyl-4-(5-(5-chloropyridin-2-ylamino)quinolin-3-yl)benzenesulfonamide
  参考文献：
  名称：

  3,5-Disubstituted quinolines as novel c-Jun N-terminal kinase inhibitors

  摘要：

  The structure-based design and synthesis of a novel series of c-Jun N-terminal kinase (JNK) inhibitors with selectivity against p38 is reported. The unique structure of 3,5-disubstituted quinolines (2) was developed from the previously reported 4-(2,7-phenanthrolin-9-yl)phenol (1). The X-ray crystal structure of 16a in JNK3 reveals an unexpected binding mode for this new scaffold with protein.

  DOI：

  10.1016/j.bmcl.2007.08.054