N-{2-chloro-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbamoyl]benzenesulfonyl}sulfamic acid

• ChemBase编号: 171582
• 分子式: C16H16ClN3O6S2
• 平均质量: 445.89774
• 单一同位素质量: 445.01690493
• SMILES: c1ccc2c(c1)CC(N2NC(=O)c1ccc(c(c1)S(=O)(=O)NS(=O)(=O)O)Cl)C
• Canonical SMILES: CC1Cc2c(N1NC(=O)c1ccc(c(c1)S(=O)(=O)NS(=O)(=O)O)Cl)cccc2
• InChI: InChI=1S/C16H16ClN3O6S2/c1-10-8-11-4-2-3-5-14(11)20(10)18-16(21)12-6-7-13(17)15(9-12)27(22,23)19-28(24,25)26/h2-7,9-10,19H,8H2,1H3,(H,18,21)(H,24,25,26)
• InChIKey: SAFINQVOKAXDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-chloro-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbamoyl]benzenesulfonyl}sulfamic acid
• IUPAC传统名: N-{2-chloro-5-[(2-methyl-2,3-dihydroindol-1-yl)carbamoyl]benzenesulfonyl}sulfamic acid
• 别名: N-[[2-Chloro-5-[[(2,3-dihydro-2-methyl-1H-indol-1-yl)amino]carbonyl]phenyl]sulfonyl]sulfamic Acid; (+/-)-4-Chloro-N-[2-(methyl-d3)-1-indolinyl]-3-sulfamoylbenzamide N-Sufate; 3-(Aminosulfonyl)-4-chloro-N-[2,3-dihydro-2-methyl-1H-indol-1-yl]benzamide N-Sulfate; rac Indapamide-N-(sulfonamido) Sulfate

登记号

• CAS号: 1219174-77-2
• PubChem SID: 164227492
• PubChem CID: 46781950

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: -2.4471185
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.6853764
• LogD (pH = 7.4): 0.77224326
• Log P: 0.66816336
• 摩尔折射率: 113.7196 cm^3
• 极化性: 40.81871 Å^3
• 极化表面积: 132.88 Å^2