N-cyclopropyl-4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 451205
• 分子式: C15H20N2O5S2
• 平均质量: 372.4597
• 单一同位素质量: 372.08136375
• SMILES: S(=O)(=O)(NCC1CS(=O)(=O)CC1)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCC1CCS(=O)(=O)C1)NC1CC1
• InChI: InChI=1S/C15H20N2O5S2/c18-15(17-13-3-4-13)12-1-5-14(6-2-12)24(21,22)16-9-11-7-8-23(19,20)10-11/h1-2,5-6,11,13,16H,3-4,7-10H2,(H,17,18)
• InChIKey: PCBFXLZPLUYTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.897096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7595498
• LogD (pH = 7.4): -0.760757
• Log P: -0.7595343
• 摩尔折射率: 90.2471 cm^3
• 极化性: 36.008755 Å^3
• 极化表面积: 109.41 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.76
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 5