N-[1-(4-methylphenyl)ethyl]-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide

• ChemBase ID: 466935
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCC(=O)NC(c1ccc(cc1)C)C)N
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CNCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H23N3O3S/c1-13-3-7-16(8-4-13)14(2)21-18(22)12-20-11-15-5-9-17(10-6-15)25(19,23)24/h3-10,14,20H,11-12H2,1-2H3,(H,21,22)(H2,19,23,24)
• InChIKey: QMLAJFRRIHUONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methylphenyl)ethyl]-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide
• IUPAC Traditional name: N-[1-(4-methylphenyl)ethyl]-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide
• Synonyms: 2-{[4-(aminosulfonyl)benzyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.21946
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6490532
• LogD (pH = 7.4): 1.0741922
• Log P: 1.6868117
• Molar Refractivity: 98.34 cm^3
• Polarizability: 38.895466 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.47
• LOG S: -3.09
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7