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

• ChemBase编号: 794818
• 分子式: C24H26FNO4S2
• 平均质量: 475.5959432
• 单一同位素质量: 475.12872854
• SMILES: S(=O)(=O)(c1c(F)cccc1)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(S(=O)(=O)c1ccccc1F)C1CCCC1
• InChI: InChI=1S/C24H26FNO4S2/c1-29-22-13-12-18(15-23(22)30-17-20-9-6-14-31-20)16-26(19-7-2-3-8-19)32(27,28)24-11-5-4-10-21(24)25/h4-6,9-15,19H,2-3,7-8,16-17H2,1H3
• InChIKey: XQSNLKMZERUXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-fluoro-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-cyclopentyl-2-fluoro-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzenesulfonamide
• 别名: N-cyclopentyl-2-fluoro-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5705175
• LogD (pH = 7.4): 5.5705175
• Log P: 5.5705175
• 摩尔折射率: 123.6804 cm^3
• 极化性: 48.488895 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.79
• LOG S: -5.06
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7