3-[(4-sulfamoylphenyl)amino]propanoic acid | 6541-98-6

• 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-[(4-sulfamoylphenyl)amino]propanoic acid
• 英文别名: N-(4-sulfamoyl-phenyl)-β-alanine；N-(4-Sulfamoyl-phenyl)-β-alanin；3-(4-sulfamoylanilino)propanoic acid
• CAS: 6541-98-6
• 化学式: C₉H₁₂N₂O₄S
• mdl: MFCD00159140
• 分子量: 244.271
• InChiKey: NNMWCMOPHLELLP-UHFFFAOYSA-N

物化性质

• 熔点：
  180-181 °C
• 沸点：
  540.7±60.0 °C(Predicted)
• 密度：
  1.476±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  118
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-[(4-sulfamoylphenyl)amino]propanoic acid 在 一水合肼 作用下， 以 甲醇 、 甲苯 为溶剂， 反应 9.0h， 生成 4-{[2-(N'-propan-2-ylidenehydrazinecarbonyl)ethyl]amino}benzene-1-sulfonamide
  参考文献：
  名称：

  4-氨基取代苯磺酰胺作为人类碳酸酐酶抑制剂

  摘要：

  设计、合成了一系列含脂肪环的 N-芳基-β-丙氨酸衍生物和重氮苯磺酰胺，并通过荧光热位移分析研究了它们与碳酸酐酶 (CA) I、II、VI、VII、XII 和 XIII 的结合和等温滴定量热法。结果表明，4-取代的重氮苯磺酰胺是比 N-芳基-β-丙氨酸衍生物更有效的 CA 结合剂。大多数 N-芳基-β-丙氨酸衍生物对 CA II 显示出更好的亲和力，而重氮苯磺酰胺对 CA I 同工酶具有纳摩尔的亲和力。X 射线晶体结构显示了两个化合物组的结合模式。

  DOI：

  10.3390/molecules191117356
• 作为产物：
  描述：

  磺胺 在 氢氧化钾 、 乙醇 作用下， 生成 3-[(4-sulfamoylphenyl)amino]propanoic acid
  参考文献：
  名称：

  Bami; Iyer; Guha, Journal of the Indian Chemical Society, 1947, vol. 24, p. 129,131

  摘要：

  DOI：

文献信息

• Design, synthesis, molecular docking studies of organotin-drug derivatives as multi-target agents against antibacterial, antifungal, α-amylase, α-glucosidase and butyrylcholinesterase
  作者：Aamer Saeed、Pervaiz Ali Channar、Fayaz Ali Larik、Farukh Jabeen、Urooj Muqadar、Shomaila Saeed、Ulrich Flörke、Hammad Ismail、Erum Dilshad、Bushra Mirza

  DOI：10.1016/j.ica.2017.05.036

  日期：2017.8

  A series of organotin esters has been synthesized using a diverse array of drugs containing carboxylic function with triphenyl/tributyltin. The synthesized derivatives were bioevaluated for antibacterial, anti fungal and enzyme inhibition (alpha-amylase, alpha-glucosidase and butyrylcholinesterase) activities. Interestingly, compound 3c was found to be most potent in all bioassay and showed higher activity than the standards in case of antibacterial and antifungal activity.The molecular docking was utilized to ascertain the mechanism and mode of action towards the molecular targets indicating that ligands and complexes were stabilized at the active site by electrostatic and hydrophobic forces, consistent with the corresponding experimental results. Docking simulation providing additional information about the possibilities of the inhibitory potential of the compounds against the 1j7t and 1EAI. It has been predicted by in silico calculation and investigation of the binding pattern that compound 3c can serve as the potential surrogate for hit to lead generation and design of novel antibacterial and anti-leishmanial agents. (C) 2017 Elsevier B.V. All rights reserved.
• Reaction of Propiolactone with Aniline Derivatives
  作者：Charles D. Hurd、Shin Hayao

  DOI：10.1021/ja01143a019

  日期：1952.12