N-[4-methyl-3-(4-methylbenzamido)phenyl]-4-sulfamoylbenzamide

• ChemBase编号: 788248
• 分子式: C22H21N3O4S
• 平均质量: 423.48484
• 单一同位素质量: 423.12527717
• SMILES: S(=O)(=O)(c1ccc(C(=O)Nc2cc(NC(=O)c3ccc(cc3)C)c(cc2)C)cc1)N
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1cc(ccc1C)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C22H21N3O4S/c1-14-3-6-16(7-4-14)22(27)25-20-13-18(10-5-15(20)2)24-21(26)17-8-11-19(12-9-17)30(23,28)29/h3-13H,1-2H3,(H,24,26)(H,25,27)(H2,23,28,29)
• InChIKey: BFAMUGVXJBMGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-3-(4-methylbenzamido)phenyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[4-methyl-3-(4-methylbenzamido)phenyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-{4-methyl-3-[(4-methylbenzoyl)amino]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.847
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7898717
• LogD (pH = 7.4): 3.7885168
• Log P: 3.7898889
• 摩尔折射率: 119.3653 cm^3
• 极化性: 44.353897 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.2
• LOG S: -4.17
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 5