Arylsulfonylpiperazine, 44 | 1043476-41-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: Arylsulfonylpiperazine, 44
• 英文别名: (2S)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
• CAS: 1043476-41-0
• 化学式: C₂₁H₂₆F₃N₃O₂S
• 分子量: 441.518
• InChiKey: JKFPLTSHRKSYDP-HNNXBMFYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  61.9
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  对叔丁基苯磺酰氯 、 (S)-3-Methyl-1-(3-trifluoromethylpyridin-2-yl)piperazine 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 Arylsulfonylpiperazine, 44
  参考文献：
  名称：

  Discovery and Initial SAR of Arylsulfonylpiperazine Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1)

  摘要：

  High-throughput screening of a small-molecule compound library resulted in the identification of a series of arylsulfonylpiperazines that are potent and selective inhibitors of human 11beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1). Optimization of the initial lead resulted in the discovery of compound (R)-45 (11beta-HSD1 IC(50)=3nM).

  DOI：

  10.1016/j.bmcl.2008.05.025

文献信息

• Discovery and Initial SAR of Arylsulfonylpiperazine Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1)
  作者：Daqing Sun、Zhulun Wang、Yongmei Di、Juan C. Jaen、Marc Labelle、Ji Ma、Shichang Miao、Athena Sudom、Liang Tang、Craig S. Tomooka、Hua Tu、Stefania Ursu、Nigel Walker、Xuelei Yan、Qiuping Ye、Jay P. Powers

  DOI：10.1016/j.bmcl.2008.05.025

  日期：2008.6

  High-throughput screening of a small-molecule compound library resulted in the identification of a series of arylsulfonylpiperazines that are potent and selective inhibitors of human 11beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1). Optimization of the initial lead resulted in the discovery of compound (R)-45 (11beta-HSD1 IC(50)=3nM).