3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-(5-methanesulfonamido-2-methylphenyl)urea

• ChemBase编号: 844943
• 分子式: C13H17N3O5S2
• 平均质量: 359.42118
• 单一同位素质量: 359.06096266
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(NS(=O)(=O)C)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H17N3O5S2/c1-9-3-4-10(16-22(2,18)19)7-12(9)15-13(17)14-11-5-6-23(20,21)8-11/h3-7,11,16H,8H2,1-2H3,(H2,14,15,17)
• InChIKey: YIHFXQGTGNSUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(5-methanesulfonamido-2-methylphenyl)urea
• IUPAC传统名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-(5-methanesulfonamido-2-methylphenyl)urea
• 别名: N-[3-({[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]carbonyl}amino)-4-methylphenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.026531
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.91611576
• LogD (pH = 7.4): -0.9170124
• Log P: -0.9161043
• 摩尔折射率: 86.6799 cm^3
• 极化性: 34.12996 Å^3
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.18
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 3