N-cyclopentyl-3-fluoro-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzene-1-sulfonamide

• ChemBase编号: 483824
• 分子式: C22H28FNO4S
• 平均质量: 421.5254232
• 单一同位素质量: 421.1723076
• SMILES: S(=O)(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1cccc(c1)F)C1CCCC1
• InChI: InChI=1S/C22H28FNO4S/c1-16(2)28-22-13-17(11-12-21(22)27-3)15-24(19-8-4-5-9-19)29(25,26)20-10-6-7-18(23)14-20/h6-7,10-14,16,19H,4-5,8-9,15H2,1-3H3
• InChIKey: DNGAIMHWVCGUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-fluoro-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-cyclopentyl-3-fluoro-N-[(3-isopropoxy-4-methoxyphenyl)methyl]benzenesulfonamide
• 别名: N-cyclopentyl-3-fluoro-N-(3-isopropoxy-4-methoxybenzyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7065463
• LogD (pH = 7.4): 4.7065463
• Log P: 4.7065463
• 摩尔折射率: 111.3453 cm^3
• 极化性: 43.908955 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.21
• LOG S: -3.9
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5