N-benzyl{[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]amino}sulfonamide

• ChemBase编号: 460865
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: S(=O)(=O)(Nc1cc(n2nnnc2)cc(c1C)C)NCc1ccccc1
• Canonical SMILES: Cc1cc(cc(c1C)NS(=O)(=O)NCc1ccccc1)n1cnnn1
• InChI: InChI=1S/C16H18N6O2S/c1-12-8-15(22-11-17-20-21-22)9-16(13(12)2)19-25(23,24)18-10-14-6-4-3-5-7-14/h3-9,11,18-19H,10H2,1-2H3
• InChIKey: PNHHDNIHJFCITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl{[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]amino}sulfonamide
• IUPAC传统名: N-benzyl{[2,3-dimethyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]amino}sulfonamide
• 别名: N-benzyl-N'-[2,3-dimethyl-5-(1H-tetrazol-1-yl)phenyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.306926
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9027408
• LogD (pH = 7.4): 1.9022704
• Log P: 1.9027469
• 摩尔折射率: 98.0425 cm^3
• 极化性: 37.45793 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 4