N-(5-methanesulfonamido-2-methylphenyl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 635438
• 分子式: C13H19N3O5S2
• 平均质量: 361.43706
• 单一同位素质量: 361.07661272
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc(NS(=O)(=O)C)ccc2C)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C13H19N3O5S2/c1-10-3-4-11(15-22(2,18)19)9-12(10)14-13(17)16-5-7-23(20,21)8-6-16/h3-4,9,15H,5-8H2,1-2H3,(H,14,17)
• InChIKey: SIWLUTUACKQAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methanesulfonamido-2-methylphenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-(5-methanesulfonamido-2-methylphenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-{2-methyl-5-[(methylsulfonyl)amino]phenyl}thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.02599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1283313
• LogD (pH = 7.4): -1.1292291
• Log P: -1.1283199
• 摩尔折射率: 86.7173 cm^3
• 极化性: 34.380497 Å^3
• 极化表面积: 112.65 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: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.52
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 2