N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide
• 英文别名: N-{[3-(4-fluorophenyl)-1,2,4-oxadi-azol-5-yl]methyl}benzenesulfonamide；N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
• 化学式: C₁₅H₁₂FN₃O₃S
• 分子量: 333.343
• InChiKey: XRONUSXUVNXMDV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  93.5
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  C₁₇H₁₀FN₃O₃ 在 一水合肼 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 2.25h， 生成 N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide
  参考文献：
  名称：

  Synthesis, Molecular Docking, Analgesic, and Anti-Inflammatory Activities of New 1,2,4-Oxadiazolo-Sulfonamides

  摘要：

  In the present study novel 1,2,4-oxadiazolo sulfonamides 3a-3o are synthesized by an efficient method based on the reaction of 1,2,4-oxadiazole amines with aryl sulfonyl chlorides. Structures of the synthesized compounds are confirmed by IR, NMR and Mass spectra. Molecular interactions of the obtained compounds are studied by Discovery Studio v3.5, molecular docking with COX-2 enzyme. The compounds with high LibDock score are screened for their in vivo analgesic and anti inflammatory activities. The compound 3l demonstrates the highest activity.

  DOI：

  10.1134/s1070363218040278

文献信息

• Synthesis, Molecular Docking, Analgesic, and Anti-Inflammatory Activities of New 1,2,4-Oxadiazolo-Sulfonamides
  作者：M. Vijaya Bhargavi、P. Shashikala、M. Sumakanth、C. Krishna

  DOI：10.1134/s1070363218040278

  日期：2018.4

  In the present study novel 1,2,4-oxadiazolo sulfonamides 3a-3o are synthesized by an efficient method based on the reaction of 1,2,4-oxadiazole amines with aryl sulfonyl chlorides. Structures of the synthesized compounds are confirmed by IR, NMR and Mass spectra. Molecular interactions of the obtained compounds are studied by Discovery Studio v3.5, molecular docking with COX-2 enzyme. The compounds with high LibDock score are screened for their in vivo analgesic and anti inflammatory activities. The compound 3l demonstrates the highest activity.