2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

• ChemBase ID: 268374
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: S(=O)(=O)(c1cc2NC(=O)C(Oc2cc1)C)N
• Canonical SMILES: O=C1Nc2cc(ccc2OC1C)S(=O)(=O)N
• InChI: InChI=1S/C9H10N2O4S/c1-5-9(12)11-7-4-6(16(10,13)14)2-3-8(7)15-5/h2-5H,1H3,(H,11,12)(H2,10,13,14)
• InChIKey: PXGPAEWSQDXDAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
• IUPAC Traditional name: 2-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-6-sulfonamide
• Synonyms: 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

Database IDs

• MDL Number: MFCD16622101
• PubChem SID: 164324284
• PubChem CID: 47003301

CALCULATED PROPERTIES

• Acid pKa: 10.296952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07059723
• LogD (pH = 7.4): -0.071082175
• Log P: -0.07059105
• Molar Refractivity: 57.4769 cm^3
• Polarizability: 22.400793 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.128

Product Information

• Purity: 95%