N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide

• ChemBase ID: 798423
• Molecular Formular: C24H16N2O4S
• Molecular Mass: 428.45984
• Monoisotopic Mass: 428.083078
• SMILES: c1cc2c(cc1)ccc(c2)S(=O)(=O)Nc1c(cccc1)c1nc2c(c(=O)o1)cccc2
• Canonical SMILES: O=c1oc(nc2c1cccc2)c1ccccc1NS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H16N2O4S/c27-24-20-10-4-5-11-21(20)25-23(30-24)19-9-3-6-12-22(19)26-31(28,29)18-14-13-16-7-1-2-8-17(16)15-18/h1-15,26H
• InChIKey: SYRKOPHMPLPLPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide
• IUPAC Traditional name: N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide
• Synonyms: n-(2-(4-oxo-4h-3,1-benzoxazin-2-yl)phenyl)-2-Naphthalenesulfonamide

Database IDs

• CAS Number: 10128-55-9

CALCULATED PROPERTIES

• Acid pKa: 7.1661086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8257155
• LogD (pH = 7.4): 4.4779
• Log P: 4.8339176
• Molar Refractivity: 119.393 cm^3
• Polarizability: 46.663853 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%