2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 672611
• 分子式: C13H19ClN2O3S2
• 平均质量: 350.88456
• 单一同位素质量: 350.05256216
• SMILES: S(=O)(=O)(N(CCNC(=O)CSCc1c(Cl)cccc1)C)C
• Canonical SMILES: O=C(NCCN(S(=O)(=O)C)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C13H19ClN2O3S2/c1-16(21(2,18)19)8-7-15-13(17)10-20-9-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3,(H,15,17)
• InChIKey: MUALPSHDBYAHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.504791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77227986
• LogD (pH = 7.4): 0.77227986
• Log P: 0.77227986
• 摩尔折射率: 87.2007 cm^3
• 极化性: 34.7374 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 2.42
• LOG S: -3.83
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7