2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase ID: 828150
• Molecular Formular: C18H19N3O4S
• Molecular Mass: 373.42616
• Monoisotopic Mass: 373.1096271
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CC1NC(=O)c2c1cccc2)N
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H19N3O4S/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-17(22)11-16-14-3-1-2-4-15(14)18(23)21-16/h1-8,16H,9-11H2,(H,20,22)(H,21,23)(H2,19,24,25)
• InChIKey: MIUKNCOAMCJKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2237625
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6094438
• LogD (pH = 7.4): 0.60887426
• Log P: 0.6094511
• Molar Refractivity: 97.2863 cm^3
• Polarizability: 37.75241 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.65
• LOG S: -2.68
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 6