N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)benzene-1-sulfonamide

• ChemBase编号: 378371
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: S(=O)(=O)(N(C1CCSCC1)C)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C1CCSCC1)C)N1CCCC1
• InChI: InChI=1S/C17H24N2O3S2/c1-18(15-7-11-23-12-8-15)24(21,22)16-6-4-5-14(13-16)17(20)19-9-2-3-10-19/h4-6,13,15H,2-3,7-12H2,1H3
• InChIKey: UGPMPBAVLULESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thian-4-yl)benzenesulfonamide
• 别名: N-methyl-3-(pyrrolidin-1-ylcarbonyl)-N-(tetrahydro-2H-thiopyran-4-yl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5830787
• LogD (pH = 7.4): 1.5830789
• Log P: 1.5830789
• 摩尔折射率: 98.8752 cm^3
• 极化性: 38.473194 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3