4-氯-N-(3-氯-2H-吲唑-5-基)苯磺酰胺 | 647853-73-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-氯-N-(3-氯-2H-吲唑-5-基)苯磺酰胺
• 英文名称: 4-chloro-N-(3-chloro-2H-indazol-5-yl)benzenesulfonamide
• CAS: 647853-73-4
• 化学式: C₁₃H₉Cl₂N₃O₂S
• 分子量: 342.205
• InChiKey: IRKFPKAFVACHDI-UHFFFAOYSA-N

物化性质

• 沸点：
  561.2±60.0 °C(Predicted)
• 密度：
  1.644±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  83.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-氯-5-硝基-1H-吲唑 在 吡啶 、 tin(ll) chloride 作用下， 以 乙醇 为溶剂， 生成 4-氯-N-(3-氯-2H-吲唑-5-基)苯磺酰胺
  参考文献：
  名称：

  Structure-Based Design, Synthesis, and Antimicrobial Activity of Indazole-Derived SAH/MTA Nucleosidase Inhibitors

  摘要：

  The structure-based design, synthesis, and biological activity of a novel indazole-containing inhibitor series for S-adenosyl homocysteine/methylthioadenosine (SAH/MTA) nucleosidase are described. Use of 5-aminoindazole as the core scaffold provided a structure-guided series of low nanomolar inhibitors with broad-spectrum antimicrobial activity. The implementation of structure-based methodologies provided a 6000-fold increase in potency over a short timeline (several months) and an economy of synthesized compounds.

  DOI：

  10.1021/jm0302039

文献信息

• Structure-Based Design, Synthesis, and Antimicrobial Activity of Indazole-Derived SAH/MTA Nucleosidase Inhibitors
  作者：Xiaoming Li、Sam Chu、Victoria A. Feher、Mitra Khalili、Zhe Nie、Stephen Margosiak、Victor Nikulin、James Levin、Kelly G. Sprankle、Martina E. Tedder、Robert Almassy、Krzysztof Appelt、Kraig M. Yager

  DOI：10.1021/jm0302039

  日期：2003.12.1

  The structure-based design, synthesis, and biological activity of a novel indazole-containing inhibitor series for S-adenosyl homocysteine/methylthioadenosine (SAH/MTA) nucleosidase are described. Use of 5-aminoindazole as the core scaffold provided a structure-guided series of low nanomolar inhibitors with broad-spectrum antimicrobial activity. The implementation of structure-based methodologies provided a 6000-fold increase in potency over a short timeline (several months) and an economy of synthesized compounds.