N,N'-propane-1,3-diylbis(4-methoxybenzenesulfonamide) | 547723-63-7

• 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: N,N'-propane-1,3-diylbis(4-methoxybenzenesulfonamide)
• 英文别名: 4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
• CAS: 547723-63-7
• 化学式: C₁₇H₂₂N₂O₆S₂
• mdl: MFCD03399166
• 分子量: 414.503
• InChiKey: CMYHGJFXYZROFW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  27
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  128
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N,N'-propane-1,3-diylbis(4-methoxybenzenesulfonamide) 在 氢氧化钾 、 硫酸 、 羟胺 作用下， 以 甲醇 、 苯 为溶剂， 生成 N-hydroxy-1,3-di-[4-methoxybenzenesulphonyl]-[1,3]cyclohexyldiazine-2-carboxamide
  参考文献：
  名称：

  发现有效的非手性基质金属蛋白酶抑制剂。

  摘要：

  DOI：

  10.1021/jm980253r
• 作为产物：
  描述：

  1,3-丙二胺 、 对甲氧基苯磺酰氯 以 四氢呋喃 为溶剂， 反应 24.0h， 以80%的产率得到N,N'-propane-1,3-diylbis(4-methoxybenzenesulfonamide)
  参考文献：
  名称：

  Quantitative structure–activity relationships studies for prediction of antimicrobial activity of synthesized disulfonamide derivatives

  摘要：

  A new series of disulfonamides were synthesized and assayed as antimicrobial agents against Staphylococcus aureus, Bacillus cereus, and Escherichia coli. The quantitative structure-activity relationship analysis (QSAR) was applied to find out the correlation between experimentally evaluated antimicrobial activities with various parameters of the compounds using stepwise multiple liner regression method. The QSAR analysis revealed that the third-order average connectivity index ((3)chi(A)) was found to have negative correlation. The best QSAR models were further validated by leave-one-out method of cross-validation.

  DOI：

  10.1007/s00044-010-9304-7

文献信息

• Quantitative structure–activity relationships studies for prediction of antimicrobial activity of synthesized disulfonamide derivatives
  作者：Saliha Alyar、Neslihan Özbek、Kübra Kuzukıran、Nurcan Karacan

  DOI：10.1007/s00044-010-9304-7

  日期：2011.3

  A new series of disulfonamides were synthesized and assayed as antimicrobial agents against Staphylococcus aureus, Bacillus cereus, and Escherichia coli. The quantitative structure-activity relationship analysis (QSAR) was applied to find out the correlation between experimentally evaluated antimicrobial activities with various parameters of the compounds using stepwise multiple liner regression method. The QSAR analysis revealed that the third-order average connectivity index ((3)chi(A)) was found to have negative correlation. The best QSAR models were further validated by leave-one-out method of cross-validation.
• Discovery of Potent, Achiral Matrix Metalloproteinase Inhibitors
  作者：Stanislaw Pikul、Kelly L. McDow Dunham、Neil G. Almstead、Biswanath De、Michael G. Natchus、Melanie V. Anastasio、Sara J. McPhail、Catherine E. Snider、Yetunde O. Taiwo、Timothy Rydel、C. Michelle Dunaway、Fei Gu、Glen E. Mieling

  DOI：10.1021/jm980253r

  日期：1998.9.1