N,N'-butanediyl-bis-3-methylbenzenesulfonamide | 1219617-80-7

• 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'-butanediyl-bis-3-methylbenzenesulfonamide
• 英文别名: 3-methyl-N-[4-[(3-methylphenyl)sulfonylamino]butyl]benzenesulfonamide
• CAS: 1219617-80-7
• 化学式: C₁₈H₂₄N₂O₄S₂
• 分子量: 396.532
• InChiKey: CKCNXNIIGIEBHJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  26
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  间甲苯磺酰氯 、 四亚甲基二胺 以 四氢呋喃 为溶剂， 反应 24.0h， 以80%的产率得到N,N'-butanediyl-bis-3-methylbenzenesulfonamide
  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

• Synthesis, characterization, spectroscopic properties, theoretical calculation, and antimicrobial activity of new aryldisulfonamides
  作者：Saliha Alyar、Hüseyin Zengin、Neslihan Özbek、Nurcan Karacan

  DOI：10.1016/j.molstruc.2011.02.024

  日期：2011.4

  New aryldisulfonamides were synthesized and characterized by FTIR, H-1 NMR, C-13 NMR, HETCOR, COSY, LC-MS and elemental analysis techniques. The compounds gave intense emissions, where lambda(max) = 405, 379 and 402 nm, upon irradiation by Ultra-Violet light. The photoluminescence quantum yields and long excited-state lifetimes of the compounds were calculated and were found to have photoluminescence quantum yields 39 +/- 1.8%, 45 +/- 2.2% and 34 +/- 1.4% and long excited-state lifetimes of 3.65 +/- 0.16, 4.17 +/- 0.20 and 3.15 +/- 0.12 ns, respectively. The photoluminescence intensities and quantum yields of compounds varied with the position of substituent on the ring and the chain length between aromatic rings. These novel compounds may be of interest as organic emitting materials for electroluminescent devices. The visible absorption maxima were calculated using time-depended density-functional theory (ID-OFT) and Zerner's intermediate neglect of differential overlap/spectroscopic (ZINDO/S) method in the gas phase. Further, the compounds were evaluated for in vitro antimicrobial activity against various microorganisms by microdilution and disk diffusion methods. (C) 2011 Elsevier B.V. All rights reserved.
• 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.