2-[N-(3,4-dimethylphenyl)carbamoyl]benzenesulfonamide | 1173201-96-1

• 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: 2-[N-(3,4-dimethylphenyl)carbamoyl]benzenesulfonamide
• 英文别名: 2-[(3,4-Dimethylphenyl)carbamoyl]benzenesulfonamide；N-(3,4-dimethylphenyl)-2-sulfamoylbenzamide
• CAS: 1173201-96-1
• 化学式: C₁₅H₁₆N₂O₃S
• 分子量: 304.37
• InChiKey: OZSKEUBCRINXLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  97.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3,4-二甲基苯胺 、 糖精 以 xylene 为溶剂， 生成 2-[N-(3,4-dimethylphenyl)carbamoyl]benzenesulfonamide
  参考文献：
  名称：

  2-[N-(2,3-Dimethylphenyl)carbamoyl]benzenesulfonamide and the 3,4- and 2,6-dimethylphenyl analogues

  摘要：

  The structures of 2-[(2,3-dimethylphenyl)carbamoyl]benzenesulfonamide, 2-[(3,4-dimethylphenyl)carbamoyl]benzenesulfonamide and 2-[(2,6-dimethylphenyl)carbamoyl]benzenesulfonamide, all C(15)H(16)N(2)O(3)S, are stabilized by extensive intra- and intermolecular hydrogen bonds. In all three structures, the sulfonamide and carbamoyl groups are involved in hydrogen bonding. In the 2,3-dimethyl and 2,6-dimethyl derivatives, dimeric units and chains of molecules are formed parallel to the c axis. In the 3,4-dimethyl derivative, the hydrogen bonding creates tetrameric units, resulting in macrocyclic R(4)(4)(22) rings that form sheets in the ab plane. The three analogues are closely related to the fenamate class of nonsteroidal anti-inflammatory drugs.

  DOI：

  10.1107/s0108270108016314