N-methyl-4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzene-1-sulfonamide

• ChemBase编号: 5749
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: N1C(=O)/C(=C\Nc2ccc(cc2)S(=O)(=O)NC)/c2ccccc12
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)N/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-
• InChIKey: IKASAFLVQIJQOK-UVTDQMKNSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-({[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}amino)benzenesulfonamide
• 别名: N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE

登记号

• PubChem SID: 160969176; 99444593
• PubChem CID: 5288708

理论计算性质

JChem

• Acid pKa: 10.637908
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3356845
• LogD (pH = 7.4): 1.3354604
• Log P: 1.3356874
• 摩尔折射率: 90.9856 cm^3
• 极化性: 34.001675 Å^3
• 极化表面积: 87.3 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: 1.03
• LOG S: -3.45
• 溶解度: 1.18e-01 g/l

详细说明

DrugBank - DB08122

Drug information: experimental