3-(toluene-4-sulfonylamino)-benzenesulfonic acid amide

• 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: 3-(toluene-4-sulfonylamino)-benzenesulfonic acid amide
• 英文别名: 3-(Toluol-sulfonyl-(4)-amino)-benzolsulfonamid-(1)；3-(Toluol-4-sulfonylamino)-benzolsulfonsaeure-amid；3-[(4-Methylphenyl)sulfonylamino]benzenesulfonamide
• 化学式: C₁₃H₁₄N₂O₄S₂
• 分子量: 326.397
• InChiKey: LRSKIZXPPAUVOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  123
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  间氨基苯磺酰胺 、 对甲苯磺酰氯 在 吡啶 作用下， 以 乙腈 为溶剂， 生成 3-(toluene-4-sulfonylamino)-benzenesulfonic acid amide
  参考文献：
  名称：

  Carbonic anhydrase inhibitors. Part 61. Quantum chemical QSAR of a group of benzenedisulfonamides

  摘要：

  The synthesis of a large group of benzenesulfonamides containing both a primary and secondary sulfonamide moiety is described. These compounds are powerful inhibitors of several isozymes of the enzyme carbonic anhydrase. Separate QSAR's are given for inhibition of three of these isozymes, using descriptors mainly derived from molecular orbital calculations by the semiempirical AM1 method. Activity was found to depend on electrostatic potential-based charges on the atoms of both sulfonamide groups, HOMO and LUMO energies, dipole moments, and lipophilicities. These results are compared with those from other studies. (C) Elsevier, Paris.

  DOI：

  10.1016/s0223-5234(99)80096-8

文献信息

• Scheele; Fredenhagen; Timm, 1949, vol. 39, p. 109,111, 112
  作者：Scheele、Fredenhagen、Timm

  DOI：——

  日期：——
• Carbonic anhydrase inhibitors. Part 61. Quantum chemical QSAR of a group of benzenedisulfonamides
  作者：Brian W. Clare、Claudiu T. Supuran

  DOI：10.1016/s0223-5234(99)80096-8

  日期：1999.6

  The synthesis of a large group of benzenesulfonamides containing both a primary and secondary sulfonamide moiety is described. These compounds are powerful inhibitors of several isozymes of the enzyme carbonic anhydrase. Separate QSAR's are given for inhibition of three of these isozymes, using descriptors mainly derived from molecular orbital calculations by the semiempirical AM1 method. Activity was found to depend on electrostatic potential-based charges on the atoms of both sulfonamide groups, HOMO and LUMO energies, dipole moments, and lipophilicities. These results are compared with those from other studies. (C) Elsevier, Paris.