Tert-butyl 4-(4-acetylbenzenesulfonyl)piperazine-1-carboxylate | 677752-68-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Tert-butyl 4-(4-acetylbenzenesulfonyl)piperazine-1-carboxylate
• 英文别名: tert-butyl 4-(4-acetylphenyl)sulfonylpiperazine-1-carboxylate
• CAS: 677752-68-0
• 化学式: C₁₇H₂₄N₂O₅S
• 分子量: 368.454
• InChiKey: LRLXFLXKRVFWIT-UHFFFAOYSA-N

物化性质

• 沸点：
  514.0±60.0 °C(Predicted)
• 密度：
  1.250±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  92.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Tert-butyl 4-(4-acetylbenzenesulfonyl)piperazine-1-carboxylate 在 sodium hydroxide 作用下， 以 N,N-二甲基乙酰胺 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-{4-[2-(4-Sulfamoyl-phenylamino)-pyrimidin-4-yl]-benzenesulfonyl}-piperazine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  A novel series of potent and selective IKK2 inhibitors

  摘要：

  A novel series of ammopyrimidine IKK2 inhibitors have been developed which show excellent in vitro inhibition of this enzyme and good selectivity over the IKK1 isoform. The relative potency and selectivity of these compounds has been rationalized using QSAR and structure-based modelling. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.047
• 作为产物：
  描述：

  4-乙酰基苯磺酰氯 、 N-Boc-哌嗪 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以100%的产率得到Tert-butyl 4-(4-acetylbenzenesulfonyl)piperazine-1-carboxylate
  参考文献：
  名称：

  A novel series of potent and selective IKK2 inhibitors

  摘要：

  A novel series of ammopyrimidine IKK2 inhibitors have been developed which show excellent in vitro inhibition of this enzyme and good selectivity over the IKK1 isoform. The relative potency and selectivity of these compounds has been rationalized using QSAR and structure-based modelling. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.047

文献信息

• A novel series of potent and selective IKK2 inhibitors
  作者：Alistair H. Bingham、Richard J. Davenport、Lewis Gowers、Roland L. Knight、Christopher Lowe、David A. Owen、David M. Parry、Will R. Pitt

  DOI：10.1016/j.bmcl.2003.10.047

  日期：2004.1

  A novel series of ammopyrimidine IKK2 inhibitors have been developed which show excellent in vitro inhibition of this enzyme and good selectivity over the IKK1 isoform. The relative potency and selectivity of these compounds has been rationalized using QSAR and structure-based modelling. (C) 2003 Elsevier Ltd. All rights reserved.