7-methyl-4<(p-toluenesulfonyl)amino>-1-(p-toluenesulfonyl)benzotriazole | 137434-70-9

• 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: 7-methyl-4<(p-toluenesulfonyl)amino>-1-(p-toluenesulfonyl)benzotriazole
• 英文别名: 4-methyl-N-[7-methyl-1-(4-methylphenyl)sulfonylbenzotriazol-4-yl]benzenesulfonamide
• CAS: 137434-70-9
• 化学式: C₂₁H₂₀N₄O₄S₂
• 分子量: 456.546
• InChiKey: DFMFAXBZHOLWOU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  128
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  5-methyl-4-<(p-toluenesulfonyl)amino>-1-(p-toluenesulfonyl)benzotriazole 以 甲苯 为溶剂， 反应 2.0h， 生成 7-methyl-4<(p-toluenesulfonyl)amino>-1-(p-toluenesulfonyl)benzotriazole
  参考文献：
  名称：

  Novel Dimroth rearrangements of the benzotriazole system: 4-amino-1-(arylsulfonyl)benzotriazoles to 4-[(arylsulfonyl)amino]benzotriazoles

  摘要：

  A variety of mono- and diarylsulfonyl-substituted 4-aminobenzotriazoles were prepared. Thermal rearrangements of 4-amino-1-(arylsulfonyl)benzotriazoles to 4-[(arylsulfonyl)amino]benzotriazoles were observed and confirmed by separation of the rearrangement products. Their structures were characterized by spectral methods and by X-ray crystallography. The rearrangement rates were studied by variable-temperature NMR experiments. Crossover experiments support an intramolecular mechanism involving a heterolytic benzotriazole ring cleavage to form a diazo intermediate followed by recyclization to the 4-amino group.

  DOI：

  10.1021/jo00027a036