N-[2-(5-methylthiophen-2-yl)ethyl]-4-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 614163
• 分子式: C18H22N2O3S2
• 平均质量: 378.50888
• 单一同位素质量: 378.10718457
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCCC2)cc1)NCCc1sc(cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCc1ccc(s1)C)N1CCCC1
• InChI: InChI=1S/C18H22N2O3S2/c1-14-4-7-16(24-14)10-11-19-25(22,23)17-8-5-15(6-9-17)18(21)20-12-2-3-13-20/h4-9,19H,2-3,10-13H2,1H3
• InChIKey: IKIDXPHAQQBIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylthiophen-2-yl)ethyl]-4-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[2-(5-methylthiophen-2-yl)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[2-(5-methyl-2-thienyl)ethyl]-4-(1-pyrrolidinylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.891036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0786033
• LogD (pH = 7.4): 3.0773792
• Log P: 3.078619
• 摩尔折射率: 100.9496 cm^3
• 极化性: 38.79351 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.02
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5