N-methyl-3-(3-methylpiperazine-1-carbonyl)-N-[2-(methylsulfanyl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 739420
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(NCC2)C)ccc1)N(CCSC)C
• Canonical SMILES: CSCCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCNC(C1)C)C
• InChI: InChI=1S/C16H25N3O3S2/c1-13-12-19(8-7-17-13)16(20)14-5-4-6-15(11-14)24(21,22)18(2)9-10-23-3/h4-6,11,13,17H,7-10,12H2,1-3H3
• InChIKey: HTVDQKMZJQRKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(3-methylpiperazine-1-carbonyl)-N-[2-(methylsulfanyl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: N-methyl-3-(3-methylpiperazine-1-carbonyl)-N-[2-(methylsulfanyl)ethyl]benzenesulfonamide
• 别名: N-methyl-3-[(3-methylpiperazin-1-yl)carbonyl]-N-[2-(methylthio)ethyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3524648
• LogD (pH = 7.4): 0.3731906
• Log P: 0.9976369
• 摩尔折射率: 99.1812 cm^3
• 极化性: 38.88629 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.71
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5