N-[(1S)-1-phenylethyl]-3-[(propan-2-yl)sulfamoyl]-5-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase编号: 754643
• 分子式: C23H27N3O3S2
• 平均质量: 457.60878
• 单一同位素质量: 457.14938374
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H](c2ccccc2)C)cc(c1)NCc1sccc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCc2cccs2)cc(c1)C(=O)N[C@H](c1ccccc1)C)C
• InChI: InChI=1S/C23H27N3O3S2/c1-16(2)26-31(28,29)22-13-19(12-20(14-22)24-15-21-10-7-11-30-21)23(27)25-17(3)18-8-5-4-6-9-18/h4-14,16-17,24,26H,15H2,1-3H3,(H,25,27)/t17-/m0/s1
• InChIKey: MIPXDNUBCVAZCO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-phenylethyl]-3-[(propan-2-yl)sulfamoyl]-5-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC传统名: 3-(isopropylsulfamoyl)-N-[(1S)-1-phenylethyl]-5-[(thiophen-2-ylmethyl)amino]benzamide
• 别名: 3-[(isopropylamino)sulfonyl]-N-[(1S)-1-phenylethyl]-5-[(2-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 9.93878
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.901777
• LogD (pH = 7.4): 3.9007213
• Log P: 3.9018328
• 摩尔折射率: 126.9828 cm^3
• 极化性: 48.46436 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.18
• LOG S: -6.38
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7