2-(2,4-dimethylbenzenesulfonamido)-N-[2-(ethylsulfanyl)ethyl]acetamide

• ChemBase编号: 415284
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)CNS(=O)(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C14H22N2O3S2/c1-4-20-8-7-15-14(17)10-16-21(18,19)13-6-5-11(2)9-12(13)3/h5-6,9,16H,4,7-8,10H2,1-3H3,(H,15,17)
• InChIKey: YBMJQGSTGULWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethylbenzenesulfonamido)-N-[2-(ethylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dimethylbenzenesulfonamido)-N-[2-(ethylsulfanyl)ethyl]acetamide
• 别名: 2-{[(2,4-dimethylphenyl)sulfonyl]amino}-N-[2-(ethylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.583018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7699082
• LogD (pH = 7.4): 1.7696589
• Log P: 1.7699113
• 摩尔折射率: 87.9222 cm^3
• 极化性: 34.47252 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.86
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7