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

• ChemBase编号: 612536
• 分子式: C17H25N3O3S2
• 平均质量: 383.5287
• 单一同位素质量: 383.13373368
• SMILES: S(=O)(=O)(NC1CCNC1)c1cc(C(=O)N(C2CCSCC2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC1CNCC1)C1CCSCC1
• InChI: InChI=1S/C17H25N3O3S2/c1-20(15-6-9-24-10-7-15)17(21)13-3-2-4-16(11-13)25(22,23)19-14-5-8-18-12-14/h2-4,11,14-15,18-19H,5-10,12H2,1H3
• InChIKey: WKGSMCJCMHGFBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.14273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.665472
• LogD (pH = 7.4): -1.7783009
• Log P: 0.038807288
• 摩尔折射率: 101.7285 cm^3
• 极化性: 40.00259 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.42
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4