3-[(2-ethylbutyl)amino]-5-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]benzamide

• ChemBase编号: 397505
• 分子式: C21H29N3O3S2
• 平均质量: 435.60326
• 单一同位素质量: 435.1650338
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(SC)ccc2)cc(c1)NCC(CC)CC)NC
• Canonical SMILES: CCC(CNc1cc(cc(c1)S(=O)(=O)NC)C(=O)Nc1cccc(c1)SC)CC
• InChI: InChI=1S/C21H29N3O3S2/c1-5-15(6-2)14-23-18-10-16(11-20(13-18)29(26,27)22-3)21(25)24-17-8-7-9-19(12-17)28-4/h7-13,15,22-23H,5-6,14H2,1-4H3,(H,24,25)
• InChIKey: PWUIEUMKTFVDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethylbutyl)amino]-5-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]benzamide
• IUPAC传统名: 3-[(2-ethylbutyl)amino]-5-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]benzamide
• 别名: 3-[(2-ethylbutyl)amino]-5-[(methylamino)sulfonyl]-N-[3-(methylthio)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.939755
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.127698
• LogD (pH = 7.4): 4.1281447
• Log P: 4.1292734
• 摩尔折射率: 124.545 cm^3
• 极化性: 47.12333 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.68
• LOG S: -5.87
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6