4-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 419730
• 分子式: C13H17N3O4S
• 平均质量: 311.35678
• 单一同位素质量: 311.09397704
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)C(C(=O)N(CC1)C)C
• Canonical SMILES: CC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H17N3O4S/c1-9-12(17)15(2)7-8-16(9)13(18)10-3-5-11(6-4-10)21(14,19)20/h3-6,9H,7-8H2,1-2H3,(H2,14,19,20)
• InChIKey: NBGARSZCCQDEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide
• 别名: 4-[(2,4-dimethyl-3-oxopiperazin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.939705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6071129
• LogD (pH = 7.4): -0.6082075
• Log P: -0.6070989
• 摩尔折射率: 77.3128 cm^3
• 极化性: 30.071356 Å^3
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.43
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 2