2-benzenesulfonamido-N-oxoacetamide

• ChemBase ID: 5552
• Molecular Formular: C8H8N2O4S
• Molecular Mass: 228.22512
• Monoisotopic Mass: 228.02047775
• SMILES: O=C(N=O)CNS(=O)(=O)c1ccccc1
• Canonical SMILES: O=NC(=O)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2
• InChIKey: LBEMJFIVKDOIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamido-N-oxoacetamide
• IUPAC Traditional name: 2-benzenesulfonamido-N-oxoacetamide
• Synonyms: N-oxo-2-(phenylsulfonylamino)ethanamide

Database IDs

• PubChem SID: 99444393; 160968980
• PubChem CID: 46937108

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.154443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22379209
• LogD (pH = 7.4): -0.22446015
• Log P: -0.22378355
• Molar Refractivity: 50.8623 cm^3
• Polarizability: 20.556759 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.16
• LOG S: -2.4
• Solubility (Water): 9.05e-01 g/l

DETAILS

DrugBank - DB07922

Drug information: experimental