3,4-dimethyl-N-(prop-2-en-1-yl)-N-(propan-2-yl)-5-sulfamoylbenzamide

• ChemBase ID: 570215
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(C)C)CC=C)cc(c1C)C)N
• Canonical SMILES: C=CCN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C(C)C
• InChI: InChI=1S/C15H22N2O3S/c1-6-7-17(10(2)3)15(18)13-8-11(4)12(5)14(9-13)21(16,19)20/h6,8-10H,1,7H2,2-5H3,(H2,16,19,20)
• InChIKey: WSSSSQQRVFORFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-N-(prop-2-en-1-yl)-N-(propan-2-yl)-5-sulfamoylbenzamide
• IUPAC Traditional name: N-isopropyl-3,4-dimethyl-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide
• Synonyms: N-allyl-3-(aminosulfonyl)-N-isopropyl-4,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4087362
• LogD (pH = 7.4): 2.4081001
• Log P: 2.4087446
• Molar Refractivity: 85.5002 cm^3
• Polarizability: 32.782986 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -2.81
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5