3-(3,5-dimethylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide

• ChemBase ID: 859492
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCc2cc(cc(c2)C)C)cc1)N
• Canonical SMILES: O=C(CCc1cc(C)cc(c1)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H22N2O3S/c1-13-9-14(2)11-16(10-13)5-8-18(21)20-12-15-3-6-17(7-4-15)24(19,22)23/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: ZONCHVPERXYZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(3,5-dimethylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-3-(3,5-dimethylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8296354
• LogD (pH = 7.4): 2.8290572
• Log P: 2.8296428
• Molar Refractivity: 95.5384 cm^3
• Polarizability: 37.293163 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.61
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 6