N,N'-(2,2'-(piperazine-1,4-diyl)bis(ethane-2,1-diyl))bis(4-methylbenzenesulfonamide) | 113917-85-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N,N'-(2,2'-(piperazine-1,4-diyl)bis(ethane-2,1-diyl))bis(4-methylbenzenesulfonamide)
• 英文别名: N,N'-bis(2-p-toluenesulfonylaminoethyl)piperazine；4-methyl-N-[2-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide
• CAS: 113917-85-4
• 化学式: C₂₂H₃₂N₄O₄S₂
• 分子量: 480.652
• InChiKey: CCAOXFHSIMJBQQ-UHFFFAOYSA-N

物化性质

• 熔点：
  185-187 °C
• 沸点：
  655.4±65.0 °C(Predicted)
• 密度：
  1.244±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  32
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  116
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N,N'-(2,2'-(piperazine-1,4-diyl)bis(ethane-2,1-diyl))bis(4-methylbenzenesulfonamide) 在 硫酸 、 sodium ethanolate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 1,4,7,10,13,16,19,22,25,28-Decaaza-tricyclo[26.2.2.2^13,16]tetratriacontane; compound with GENERIC INORGANIC NEUTRAL COMPONENT
  参考文献：
  名称：

  Water clusters in supramolecular inclusion hydrates. Crystal structure of decaazatricyclo[28.2.2.213.16]tetratriacontane nanohydrate

  摘要：

  DOI：

  10.1007/bf02903457
• 作为产物：
  描述：

  对甲苯磺酰氯 在 碳酸氢钠 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 24.33h， 生成 N,N'-(2,2'-(piperazine-1,4-diyl)bis(ethane-2,1-diyl))bis(4-methylbenzenesulfonamide)
  参考文献：
  名称：

  In silico identification, design and synthesis of novel piperazine-based antiviral agents targeting the hepatitis C virus helicase

  摘要：

  A structure-based virtual screening of commercial compounds was carried out on the HCV NS3 helicase structure, with the aim to identify novel inhibitors of HCV replication. Among a selection of 13 commercial structures, one compound was found to inhibit the subgenomic HCV replicon in the low micromolar range. Different series of new piperazine-based analogues were designed and synthesised, and among them, several novel structures exhibited antiviral activity in the HCV replicon assay. Some of the new compounds were also found to inhibit HCV NS3 helicase function in vitro, and one directly bound NS3 with a dissociation constant of 570 +/- 270 nM. (C) 2016 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2016.10.043

文献信息

• DRAGOMIRETSKAYA E. I.; ORFEEV V. S.; POPKOV YU. A.; ANDRONATI S. A., DOKL. AN YCCP,(1987) N 1, 40-42
  作者：DRAGOMIRETSKAYA E. I.、 ORFEEV V. S.、 POPKOV YU. A.、 ANDRONATI S. A.

  DOI：——

  日期：——
• POPKOV YU. A.; ORFEEV V. S., PERSPEKTIVY RASSHIRENIYA ASSORTIMENTA XIM. REAKTIVOV DLYA OBESPECH. POTRE+
  作者：POPKOV YU. A.、 ORFEEV V. S.

  DOI：——

  日期：——
• CHELANTS
  申请人：NYCOMED SALUTAR, INC.

  公开号：EP0527131A1

  公开（公告）日：1993-02-17
• [EN] CHELANTS
  申请人：——

  公开号：WO1991010645A2

  公开（公告）日：1991-07-25

  [EN] There are provided novel chelating agents useful in the preparation of contrast media for diagnostic imaging or of radiotherapeutic or detoxification compositions.
  [FR] L'invention se rapporte à de nouveaux agents de chélation utilisables dans la préparation d'agents de contraste pour des techniques de formation d'images diagnostiques ou dans la préparation de compositions radiothérapeutiques ou de détoxification.
• In silico identification, design and synthesis of novel piperazine-based antiviral agents targeting the hepatitis C virus helicase
  作者：Marcella Bassetto、Pieter Leyssen、Johan Neyts、Mark M. Yerukhimovich、David N. Frick、Matthew Courtney-Smith、Andrea Brancale

  DOI：10.1016/j.ejmech.2016.10.043

  日期：2017.1

  A structure-based virtual screening of commercial compounds was carried out on the HCV NS3 helicase structure, with the aim to identify novel inhibitors of HCV replication. Among a selection of 13 commercial structures, one compound was found to inhibit the subgenomic HCV replicon in the low micromolar range. Different series of new piperazine-based analogues were designed and synthesised, and among them, several novel structures exhibited antiviral activity in the HCV replicon assay. Some of the new compounds were also found to inhibit HCV NS3 helicase function in vitro, and one directly bound NS3 with a dissociation constant of 570 +/- 270 nM. (C) 2016 Elsevier Masson SAS. All rights reserved.