4-{[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 841396
• 分子式: C14H22N2O4S2
• 平均质量: 346.46548
• 单一同位素质量: 346.10209919
• SMILES: S1(=O)(=O)CC(N(Cc2ccc(S(=O)(=O)NC)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C14H22N2O4S2/c1-3-16(13-8-9-21(17,18)11-13)10-12-4-6-14(7-5-12)22(19,20)15-2/h4-7,13,15H,3,8-11H2,1-2H3
• InChIKey: UWIWUJWSULXTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.91
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2269577
• LogD (pH = 7.4): -0.1799013
• Log P: -0.11875901
• 摩尔折射率: 86.9549 cm^3
• 极化性: 35.34492 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.175513
• 质子受体: 5