N-cyclopentyl-3-{[(5-methylthiophen-2-yl)methyl]amino}-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 704955
• 分子式: C24H27N3O3S2
• 平均质量: 469.61948
• 单一同位素质量: 469.14938374
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1sc(cc1)C)Nc1ccccc1
• Canonical SMILES: Cc1ccc(s1)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H27N3O3S2/c1-17-11-12-22(31-17)16-25-21-13-18(24(28)26-19-7-5-6-8-19)14-23(15-21)32(29,30)27-20-9-3-2-4-10-20/h2-4,9-15,19,25,27H,5-8,16H2,1H3,(H,26,28)
• InChIKey: LFTSBRUGYAHWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[(5-methylthiophen-2-yl)methyl]amino}-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: N-cyclopentyl-3-{[(5-methylthiophen-2-yl)methyl]amino}-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-N-cyclopentyl-5-{[(5-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 7.679091
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.643344
• LogD (pH = 7.4): 4.4876895
• Log P: 4.6459227
• 摩尔折射率: 130.0311 cm^3
• 极化性: 49.496944 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 4.54
• LOG S: -6.82
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7