(E)-N-carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzenesulfonamide | 1354658-96-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (E)-N-carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzenesulfonamide
• CAS: 1354658-96-0
• 化学式: C₁₈H₁₆N₄O₂S
• 分子量: 352.417
• InChiKey: VZYQHTSKBQBRHP-CIAFOILYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.76
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  108.4
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  1-萘甲醛 、 磺胺脒 以 乙醇 为溶剂， 反应 2.0h， 生成 (E)-N-carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzenesulfonamide
  参考文献：
  名称：

  Vibrational spectroscopic and quantum chemical calculations of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide

  摘要：

  FT-IR and FT-Raman spectra of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide were recorded and analyzed. The vibrational wavenumbers were computing at various levels of theory. The data obtained from theoretical calculations are used to assign vibrational bands obtained experimentally. The results indicate that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and structural parameters. The calculated first hyperpolarizability is comparable with reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in agreement with that of similar derivatives. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.10.073