N-methyl-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]benzene-1-sulfonamide

• ChemBase编号: 396564
• 分子式: C16H15N3O2S2
• 平均质量: 345.4392
• 单一同位素质量: 345.06056874
• SMILES: S(=O)(=O)(c1ccc(c2c(c3nnc(s3)C)cccc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1ccccc1c1nnc(s1)C
• InChI: InChI=1S/C16H15N3O2S2/c1-11-18-19-16(22-11)15-6-4-3-5-14(15)12-7-9-13(10-8-12)23(20,21)17-2/h3-10,17H,1-2H3
• InChIKey: GZPJMLRSUCHMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]benzenesulfonamide
• 别名: N-methyl-2'-(5-methyl-1,3,4-thiadiazol-2-yl)biphenyl-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.140612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3730443
• LogD (pH = 7.4): 2.3723605
• Log P: 2.373059
• 摩尔折射率: 103.1223 cm^3
• 极化性: 37.335995 Å^3
• 极化表面积: 71.95 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3