4-{[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]sulfamoyl}-N-(propan-2-yl)benzamide

• ChemBase编号: 487720
• 分子式: C15H24N2O4S2
• 平均质量: 360.49206
• 单一同位素质量: 360.11774926
• SMILES: S(=O)(=O)(N[C@@H](CCSC)CO)c1ccc(C(=O)NC(C)C)cc1
• Canonical SMILES: CSCC[C@H](NS(=O)(=O)c1ccc(cc1)C(=O)NC(C)C)CO
• InChI: InChI=1S/C15H24N2O4S2/c1-11(2)16-15(19)12-4-6-14(7-5-12)23(20,21)17-13(10-18)8-9-22-3/h4-7,11,13,17-18H,8-10H2,1-3H3,(H,16,19)/t13-/m0/s1
• InChIKey: UMPKJILEXYUXTO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]sulfamoyl}-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-{[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]sulfamoyl}-N-isopropylbenzamide
• 别名: 4-({[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]amino}sulfonyl)-N-isopropylbenzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.13

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.880682
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0285373
• LogD (pH = 7.4): 1.0272837
• Log P: 1.0285534
• 摩尔折射率: 94.0549 cm^3
• 极化性: 36.891193 Å^3
• 极化表面积: 95.5 Å^2