N-(3-sulfamoylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 324881
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(CC2)C2CCSCC2)ccc1)N
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C16H24N4O3S2/c17-25(22,23)15-3-1-2-13(12-15)18-16(21)20-8-6-19(7-9-20)14-4-10-24-11-5-14/h1-3,12,14H,4-11H2,(H,18,21)(H2,17,22,23)
• InChIKey: UZLOEORVPVJYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-sulfamoylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-sulfamoylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-[3-(aminosulfonyl)phenyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.076679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6795592
• LogD (pH = 7.4): 0.057922445
• Log P: 0.6305734
• 摩尔折射率: 102.0522 cm^3
• 极化性: 39.51778 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.1
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3