2-(4-fluorobenzenesulfonamido)-N-oxoacetamide

• ChemBase ID: 5551
• Molecular Formular: C8H7FN2O4S
• Molecular Mass: 246.2155832
• Monoisotopic Mass: 246.01105593
• SMILES: O=S(=O)(NCC(=O)N=O)c1ccc(cc1)F
• Canonical SMILES: O=NC(=O)CNS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2
• InChIKey: ATANXIMWDMRRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamido)-N-oxoacetamide
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonamido)-N-oxoacetamide
• Synonyms: 2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide

Database IDs

• PubChem SID: 99444392; 160968979
• PubChem CID: 46937107

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7290325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08110433
• LogD (pH = 7.4): -0.08288064
• Log P: -0.08108162
• Molar Refractivity: 51.0787 cm^3
• Polarizability: 20.387245 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.51
• LOG S: -2.9
• Solubility (Water): 3.10e-01 g/l

DETAILS

DrugBank - DB07921

Drug information: experimental