5-Bromo-2-{[4-(4-fluorophenyl)piperazinyl]sulfonyl}thiophene | 81597-65-1

• 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: 5-Bromo-2-{[4-(4-fluorophenyl)piperazinyl]sulfonyl}thiophene
• 英文别名: 1-(5-bromothiophen-2-yl)sulfonyl-4-(4-fluorophenyl)piperazine
• CAS: 81597-65-1
• 化学式: C₁₄H₁₄BrFN₂O₂S₂
• 分子量: 405.3
• InChiKey: WPDLIASRMMKYBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  77.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-溴噻吩-2-磺酰氯 、 三乙胺 、 1-(4-氟苯基)哌嗪 、 碳酸氢钠 在 乙酸乙酯 、 氯化钠 、 magnesium sulfate 、 crude product 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 以to give 5-bromo-2-{[4-(4-fluorophenyl)piperazinyl]sulfonyl}thiophene (1.12 g, 100%) as a white solid的产率得到5-Bromo-2-{[4-(4-fluorophenyl)piperazinyl]sulfonyl}thiophene
  参考文献：
  名称：

  17-beta-hydroxysteroid dehydrogenase-II inhibitors

  摘要：

  具有以下结构式的17-beta-羟基类固醇脱氢酶-II抑制剂，其中标记为A的苯基和群体—C（R4）（R6）Y定向为顺式构型；W代表O或S；R1代表—H或可选取代的—（C1-C4）烷基；n代表0或1-3的整数；R2代表环A上的各种取代基。R4通常代表—H，但可能是终止于环A的邻位的键。Y代表氟，—OR5或—SR5，R5代表—H，可选取代的—（C1-C4）烷基，可选取代的苯基，可选取代的—（C1-C4）烷基-苯基或可选取代的—（C1-C4）酰基。R6代表规范和权利要求中定义的各种群体，包括杂环芳基，芳基烷基，杂环芳基烷基，芳基烯基，杂环芳基烯基，炔基，芳基炔基，杂环芳基炔基，芳基和吲哚基。还包括这些材料的药学上可接受的盐和N-氧化物。还声明了含有这些材料的制药组合物和使用它们的方法。

  公开号：

  US06784167B2

文献信息

• 17-Beta-hydroxysteroid dehydrogenase-II inhibitors
  申请人：——

  公开号：US20030087952A1

  公开（公告）日：2003-05-08

  17-beta-hydroxysteroid dehydrogenase-I1 inhibitors having the structural formula 1 wherein the phenyl group labeled A and the group —C(R 4 )(R 6 )Y are oriented cis to each other; W represents 0 or S; R 1 represents —H or optionally substituted —(C 1 -C 4 )alkyl; n represents 0 or an integer of 1-3; and R 2 represents any of a variety of substituents on ring A. R 4 generally represents —H but may be a bond terminating at the ortho position of ring A. Y represents fluorine, —OR 5 , or —SR 5 , and R 5 represents —H. optionally substituted —(C 1 -C 4 )alkyl, optionally substituted -phenyl, optionally substituted —(C 1 -C 4 )alkyl-phenyl, or optionally substituted —(C 1 -C 4 )acyl. R 6 represents any of a variety of groups as defined in the specification and claims, including heteroaryl, arylalkyl, heteroarylalkyl, arylalkenyl, heteroarylalkenyl, alkynyl, arylalkynyl, heteroarylalkynyl, aryl, and indolyl. Pharmaceutically acceptable salts and N-oxides of these materials are also included. Also claimed are pharmaceutical compositions containing these materials and methods of using them.

  17-beta-羟基类固醇脱氢酶I1抑制剂具有结构式1，其中苯基A和基团—C(R4)(R6)Y相对取向；W代表0或S；R1代表—H或可选择取代的—(C1-C4)烷基；n代表0或1-3的整数；R2代表环A上的各种取代基之一。R4通常代表—H，但可能是终止在环A的邻位的键。Y代表氟、—OR5或—SR5，R5代表—H、可选择取代的—(C1-C4)烷基、可选择取代的苯基、可选择取代的—(C1-C4)烷基-苯基或可选择取代的—(C1-C4)酰基。R6代表根据说明书和索赔中定义的各种基团之一，包括杂芳基、芳基烷基、杂芳基烷基、芳基烯基、杂芳基烯基、炔基、芳基炔基、杂芳基炔基、芳基和吲哚基。还包括这些物质的药用合适盐和N-氧化物。还声明包含这些物质的药物组合物和使用它们的方法。
• 17-BETA-HYDROXYSTEROID DEHYDROGENASE-II INHIBITORS
  申请人：Bayer Pharmaceuticals Corporation

  公开号：EP1326829A2

  公开（公告）日：2003-07-16
• US6784167B2
  申请人：——

  公开号：US6784167B2

  公开（公告）日：2004-08-31
• [EN] 17-BETA-HYDROXYSTEROID DEHYDROGENASE-II INHIBITORS<br/>[FR] INHIBITEURS DE 17-BETA-HYDROXYSTEROIDE DESHYDROGENASE II
  申请人：BAYER AG

  公开号：WO2002026706A2

  公开（公告）日：2002-04-04

  17-beta-hydroxysteroid dehydrogenase-II inhibitors having the structural formula (I) wherein the phenyl group labeled A and the group -C(R4)(R6)Y are oriented cis to each other; W represents O or S; R1 represents -H or optionally substituted -(C¿1?-C4)alkyl; n represents 0 or an integer of 1-3; and R?2¿ represents any of a variety of substituents on ring A. R4 generally represents -H but may be a bond terminating at the ortho position of ring A. Y represents fluorine, -OR5, or -SR5 , and R5 represents -H, optionally substituted -(C¿1?-C4)alkyl, optionally substituted -phenyl, optionally substituted -(C1-C4)alkyl-phenyl, or optionally substituted -(C1-C4)acyl. R?6¿ represents any of a variety of groups as defined in the specification and claims, including heteroaryl, arylalkyl, heteroarylalkyl, arylalkenyl, heteroarylalkenyl, alkynyl, arylalkynyl, heteroarylalkynyl, aryl, and indolyl. Pharmaceutically acceptable salts and N-oxides of these materials are also included. Also claimed are pharmaceutical compositions containing these materials and methods of using them.