3-((3-isopropylphenyl)amino)-6-nitrobenzo[d]isothiazole 1,1-dioxide | 1610613-51-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 3-((3-isopropylphenyl)amino)-6-nitrobenzo[d]isothiazole 1,1-dioxide
• 英文别名: 6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine
• CAS: 1610613-51-8
• 化学式: C₁₆H₁₅N₃O₄S
• 分子量: 345.379
• InChiKey: VVSPZGQEMQXPMS-UHFFFAOYSA-N

物化性质

• 沸点：
  524.463±60.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.451±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  113
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  6-硝基-1,2-苯并异噻唑啉-3-酮 1,1-二氧化物 在 氯化亚砜 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 1.5h， 生成 3-((3-isopropylphenyl)amino)-6-nitrobenzo[d]isothiazole 1,1-dioxide
  参考文献：
  名称：

  Benzo[d]isothiazole 1,1-dioxide derivatives as dual functional inhibitors of 5-lipoxygenase and microsomal prostaglandin E2 synthase-1

  摘要：

  A series of 6-nitro-3-(m-tolylamino) benzo[d] isothiazole 1,1-dioxide analogues were synthesized and evaluated for their inhibition activity against 5-lipoxygenase (5-LOX) and microsomal prostaglandin E-2 synthase (mPGES-1). These compounds can inhibit both enzymes with IC50 values ranging from 0.15 to 23.6 mu M. One of the most potential compounds, 3g, inhibits 5-LOX and mPGES-1 with IC50 values of 0.6 mu M, 2.1 mu M, respectively. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.006

文献信息

• Benzo[d]isothiazole 1,1-dioxide derivatives as dual functional inhibitors of 5-lipoxygenase and microsomal prostaglandin E2 synthase-1
  作者：Erchang Shang、Yiran Wu、Pei Liu、Ying Liu、Wei Zhu、Xiaobing Deng、Chong He、Shan He、Cong Li、Luhua Lai

  DOI：10.1016/j.bmcl.2014.04.006

  日期：2014.6

  A series of 6-nitro-3-(m-tolylamino) benzo[d] isothiazole 1,1-dioxide analogues were synthesized and evaluated for their inhibition activity against 5-lipoxygenase (5-LOX) and microsomal prostaglandin E-2 synthase (mPGES-1). These compounds can inhibit both enzymes with IC50 values ranging from 0.15 to 23.6 mu M. One of the most potential compounds, 3g, inhibits 5-LOX and mPGES-1 with IC50 values of 0.6 mu M, 2.1 mu M, respectively. (C) 2014 Elsevier Ltd. All rights reserved.