6-Chloro-4-cyclopropyl-4-(3-methyl-but-1-ynyl)-3,4-dihydro-1H-2,1,3-benzothiadiazine 2,2-dioxide

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 英文名称: 6-Chloro-4-cyclopropyl-4-(3-methyl-but-1-ynyl)-3,4-dihydro-1H-2,1,3-benzothiadiazine 2,2-dioxide
• 英文别名: 6-chloro-4-cyclopropyl-4-(3-methylbut-1-ynyl)-1,3-dihydro-2λ6,1,3-benzothiadiazine 2,2-dioxide
• 化学式: C₁₅H₁₇ClN₂O₂S
• 分子量: 324.831
• InChiKey: RNAITMBRVIPERX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  66.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-氨基-5-氯苯腈 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 生成 6-Chloro-4-cyclopropyl-4-(3-methyl-but-1-ynyl)-3,4-dihydro-1H-2,1,3-benzothiadiazine 2,2-dioxide
  参考文献：
  名称：

  Novel 2,2-dioxide-4,4-disubstituted-1,3- H -2,1,3-benzothiadiazines as non-nucleoside reverse transcriptase inhibitors

  摘要：

  Benzothiadiazine non-nucleoside reverse transcriptase inhibitors (NNRTIs) of HIV have been synthesized via a novel process to afford active inhibitors, with the most potent compound exhibiting an IC90 = 180 nM in a whole cell assay. The 2,2-dioxide- 1H-2,1,3 -benzothiadiazine ring system was constructed in one step from 2-amino-5-chlorobenzonitrile. (C) 2000 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00672-1

文献信息

• Novel 2,2-dioxide-4,4-disubstituted-1,3- H -2,1,3-benzothiadiazines as non-nucleoside reverse transcriptase inhibitors
  作者：Jeffrey W Corbett、Lisa A Gearhart、Soo S Ko、James D Rodgers、Beverly C Cordova、Ronald M Klabe、Susan K Erickson-Viitanen

  DOI：10.1016/s0960-894x(99)00672-1

  日期：2000.1

  Benzothiadiazine non-nucleoside reverse transcriptase inhibitors (NNRTIs) of HIV have been synthesized via a novel process to afford active inhibitors, with the most potent compound exhibiting an IC90 = 180 nM in a whole cell assay. The 2,2-dioxide- 1H-2,1,3 -benzothiadiazine ring system was constructed in one step from 2-amino-5-chlorobenzonitrile. (C) 2000 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.