1-(4-methylbenzenesulfonyl)-3-(4-sulfamoylphenyl)urea

• ChemBase编号: 5925
• 分子式: C14H15N3O5S2
• 平均质量: 369.416
• 单一同位素质量: 369.0453126
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
• Canonical SMILES: O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
• InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylbenzenesulfonyl)-3-(4-sulfamoylphenyl)urea
• IUPAC传统名: 1-(4-methylbenzenesulfonyl)-3-(4-sulfamoylphenyl)urea
• 别名: N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE

登记号

• PubChem SID: 160969350; 99444772
• PubChem CID: 6852128

理论计算性质

JChem

• Acid pKa: 3.601103
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6922262
• LogD (pH = 7.4): 0.6522199
• Log P: 1.595036
• 摩尔折射率: 90.1127 cm^3
• 极化性: 35.385242 Å^3
• 极化表面积: 135.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.12
• LOG S: -3.59
• 溶解度: 9.55e-02 g/l

详细说明

DrugBank - DB08301

Drug information: experimental