N-cyclopentyl-3-[methyl(thian-4-yl)sulfamoyl]benzamide

• ChemBase编号: 405446
• 分子式: C18H26N2O3S2
• 平均质量: 382.54064
• 单一同位素质量: 382.1384847
• SMILES: S(=O)(=O)(N(C1CCSCC1)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C1CCSCC1)C)NC1CCCC1
• InChI: InChI=1S/C18H26N2O3S2/c1-20(16-9-11-24-12-10-16)25(22,23)17-8-4-5-14(13-17)18(21)19-15-6-2-3-7-15/h4-5,8,13,15-16H,2-3,6-7,9-12H2,1H3,(H,19,21)
• InChIKey: FRKBFORXAPLART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[methyl(thian-4-yl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclopentyl-3-[methyl(thian-4-yl)sulfamoyl]benzamide
• 别名: N-cyclopentyl-3-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.113524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.308307
• LogD (pH = 7.4): 2.3083072
• Log P: 2.3083072
• 摩尔折射率: 102.8507 cm^3
• 极化性: 40.309654 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.65
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4