2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase ID: 217119
• Molecular Formular: C21H24N2O7S
• Molecular Mass: 448.48946
• Monoisotopic Mass: 448.13042212
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)COc1cc2c(C(=O)CC(O2)(C)C)c(c1)O)N
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C21H24N2O7S/c1-21(2)11-17(25)20-16(24)9-14(10-18(20)30-21)29-12-19(26)23-8-7-13-3-5-15(6-4-13)31(22,27)28/h3-6,9-10,24H,7-8,11-12H2,1-2H3,(H,23,26)(H2,22,27,28)
• InChIKey: AVRYCXOFHOCUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164273029
• PubChem CID: 16407242

CALCULATED PROPERTIES

• Acid pKa: 9.715218
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.7113354
• LogD (pH = 7.4): 1.709348
• Log P: 1.7113608
• Molar Refractivity: 112.8944 cm^3
• Polarizability: 44.359325 Å^3
• Polar Surface Area: 145.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds