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

• ChemBase ID: 247921
• Molecular Formular: C9H8N2O5S
• Molecular Mass: 256.23522
• Monoisotopic Mass: 256.01539237
• SMILES: c1(=O)oc(=O)c2c(n1C)ccc(S(=O)(=O)N)c2
• Canonical SMILES: O=c1oc(=O)n(c2c1cc(cc2)S(=O)(=O)N)C
• InChI: InChI=1S/C9H8N2O5S/c1-11-7-3-2-5(17(10,14)15)4-6(7)8(12)16-9(11)13/h2-4H,1H3,(H2,10,14,15)
• InChIKey: JUPHYDGWHSRXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303831
• PubChem CID: 71758339

CALCULATED PROPERTIES

• Acid pKa: 9.865963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.053811546
• LogD (pH = 7.4): -0.055108417
• Log P: -0.05379498
• Molar Refractivity: 57.1001 cm^3
• Polarizability: 22.547129 Å^3
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.353

Product Information

• Purity: 95%