(3S)-7-bromo-2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide | 1363335-28-7

• 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: (3S)-7-bromo-2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
• 英文别名: (3S)-7-bromo-2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
• CAS: 1363335-28-7
• 化学式: C₂₂H₂₄BrClN₄O₃S
• 分子量: 539.881
• InChiKey: LMCLVIBMCWNQQK-FQEVSTJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  85.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (S)-7-bromo-3-isobutyl-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepine 1,1-dioxide 、 (3S,4R)-7-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide 在 caesium carbonate 、 sodium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 14.0h， 以97%的产率得到(3S)-7-bromo-2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
  参考文献：
  名称：

  Facile (Triazolyl)methylation of MACOS-derived Benzofused Sultams Utilizing ROMP-derived OTP Reagents

  摘要：

  A combination of MACOS scale-out and ROMP-derived oligomeric triazole phosphates (OTPn) have been successfully utilized for the preparation of a 106-member library of triazole containing benzothiaoxazepine-1,1-dioxides. This report demonstrates the utilization of a suite of soluble OTPn reagents for facile (triazolyl)methylation of 10 MACOS-derived sultam scaffolds in purification-free process for parallel synthesis of small molecule collections for HTS.

  DOI：

  10.1021/co2001839

文献信息

• Facile (Triazolyl)methylation of MACOS-derived Benzofused Sultams Utilizing ROMP-derived OTP Reagents
  作者：Saqib Faisal、Farman Ullah、Pradip K. Maity、Alan Rolfe、Thiwanka B. Samarakoon、Patrick Porubsky、Benjamin Neuenswander、Gerald H. Lushington、Fatima Z. Basha、Michael G. Organ、Paul R. Hanson

  DOI：10.1021/co2001839

  日期：2012.4.9

  A combination of MACOS scale-out and ROMP-derived oligomeric triazole phosphates (OTPn) have been successfully utilized for the preparation of a 106-member library of triazole containing benzothiaoxazepine-1,1-dioxides. This report demonstrates the utilization of a suite of soluble OTPn reagents for facile (triazolyl)methylation of 10 MACOS-derived sultam scaffolds in purification-free process for parallel synthesis of small molecule collections for HTS.