N-benzyl{[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]amino}sulfonamide

• ChemBase编号: 326284
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NS(=O)(=O)NCc2ccccc2)ccc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1cccc(c1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H18N4O4S/c1-20-12-16(22)21(17(20)23)15-9-5-8-14(10-15)19-26(24,25)18-11-13-6-3-2-4-7-13/h2-10,18-19H,11-12H2,1H3
• InChIKey: IHUYMXBWJVOSCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5203151
• LogD (pH = 7.4): 0.5196134
• Log P: 0.52032405
• 摩尔折射率: 95.5843 cm^3
• 极化性: 37.67511 Å^3
• 极化表面积: 98.82 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: 0.58
• LOG S: -2.42
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4