5-chloro-N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 600400
• 分子式: C20H26ClNO4S2
• 平均质量: 444.00774
• 单一同位素质量: 443.099178
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1ccc(s1)Cl)C1CCCC1
• InChI: InChI=1S/C20H26ClNO4S2/c1-14(2)26-18-12-15(8-9-17(18)25-3)13-22(16-6-4-5-7-16)28(23,24)20-11-10-19(21)27-20/h8-12,14,16H,4-7,13H2,1-3H3
• InChIKey: NIOWNNLRVYYNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]thiophene-2-sulfonamide
• 别名: 5-chloro-N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2803226
• LogD (pH = 7.4): 5.2803226
• Log P: 5.2803226
• 摩尔折射率: 111.3593 cm^3
• 极化性: 44.902714 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.52
• LOG S: -3.75
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5