N-(2,4-dioxo-2,4-dihydro-1H-3,1-benzoxazin-7-yl)methanesulfonamide

• ChemBase ID: 812852
• Molecular Formular: C9H8N2O5S
• Molecular Mass: 256.23522
• Monoisotopic Mass: 256.01539237
• SMILES: CS(=O)(=O)Nc1ccc2c([nH]c(=O)oc2=O)c1
• Canonical SMILES: O=c1[nH]c2cc(ccc2c(=O)o1)NS(=O)(=O)C
• InChI: InChI=1S/C9H8N2O5S/c1-17(14,15)11-5-2-3-6-7(4-5)10-9(13)16-8(6)12/h2-4,11H,1H3,(H,10,13)
• InChIKey: VDYKWZUMFVCLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dioxo-2,4-dihydro-1H-3,1-benzoxazin-7-yl)methanesulfonamide
• IUPAC Traditional name: N-(2,4-dioxo-1H-3,1-benzoxazin-7-yl)methanesulfonamide
• Synonyms: METHANESULFONAMIDE, N-(1,4-DIHYDRO-2,4-DIOXO-2H-3,1-BENZOXAZIN-7-YL)-

Database IDs

• CAS Number: 885269-62-5

CALCULATED PROPERTIES

• Acid pKa: 7.9704814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15205678
• LogD (pH = 7.4): -0.24244061
• Log P: -0.15075263
• Molar Refractivity: 58.5095 cm^3
• Polarizability: 22.57639 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%