2-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-5-sulfamoylbenzamide

• ChemBase ID: 354415
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(C)C)CC#Cc2ccccc2)c(cc1)C)N
• Canonical SMILES: CC(CN(C(=O)c1cc(ccc1C)S(=O)(=O)N)CC#Cc1ccccc1)C
• InChI: InChI=1S/C21H24N2O3S/c1-16(2)15-23(13-7-10-18-8-5-4-6-9-18)21(24)20-14-19(27(22,25)26)12-11-17(20)3/h4-6,8-9,11-12,14,16H,13,15H2,1-3H3,(H2,22,25,26)
• InChIKey: XIRKFMZLWQNXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-isobutyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.187767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8333027
• LogD (pH = 7.4): 3.832684
• Log P: 3.8333106
• Molar Refractivity: 106.1176 cm^3
• Polarizability: 41.574097 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.55
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7