N-[4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide | 1252920-79-8

• 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-[4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide
• 英文别名: N-[4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide
• CAS: 1252920-79-8
• 化学式: C₂₈H₃₂N₂O₆S₂
• 分子量: 556.704
• InChiKey: UIFVSVZAFDGVHG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  38
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  110
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4-(but-3-enyl)-9-fluoro-2-(4-methoxy-benzyl)-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepine 1,1-dioxide 、 N-甲基对甲苯磺酰胺 在 caesium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 0.5h， 以29%的产率得到N-[4-but-3-enyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide
  参考文献：
  名称：

  S_NAr-Based, Facile Synthesis of a Library of Benzothiaoxazepine-1,1′-dioxides

  摘要：

  The construction of a library of benzothiaoxazepine-1,1'-dioxides utilizing a one-pot, SNAr diversification ODCT50 scavenging protocol is reported. This protocol combines microwave irradiation to facilitate the reaction, in conjunction with a soluble ROMP-derived scavenger (ODCT) to afford the desired products in good overall purity. Utilizing this protocol, a 78-member library was successfully synthesized and submitted for biological evaluation.

  DOI：

  10.1021/cc1001023

文献信息

• S_NAr-Based, Facile Synthesis of a Library of Benzothiaoxazepine-1,1′-dioxides
  作者：Alan Rolfe、Thiwanka B. Samarakoon、Sarra V. Klimberg、Marek Brzozowski、Benjamin Neuenswander、Gerald H. Lushington、Paul R. Hanson

  DOI：10.1021/cc1001023

  日期：2010.11.8

  The construction of a library of benzothiaoxazepine-1,1'-dioxides utilizing a one-pot, SNAr diversification ODCT50 scavenging protocol is reported. This protocol combines microwave irradiation to facilitate the reaction, in conjunction with a soluble ROMP-derived scavenger (ODCT) to afford the desired products in good overall purity. Utilizing this protocol, a 78-member library was successfully synthesized and submitted for biological evaluation.