N-oxo-2-(4-phenylbenzenesulfonamido)acetamide

• ChemBase ID: 5550
• Molecular Formular: C14H12N2O4S
• Molecular Mass: 304.32108
• Monoisotopic Mass: 304.05177787
• SMILES: O=S(=O)(NCC(=O)N=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=NC(=O)CNS(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2
• InChIKey: OGRPZMQLAVBWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-oxo-2-(4-phenylbenzenesulfonamido)acetamide
• IUPAC Traditional name: N-oxo-2-(4-phenylbenzenesulfonamido)acetamide
• Synonyms: N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide

Database IDs

• PubChem SID: 99444391; 160968978
• PubChem CID: 46937106

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1592045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4234334
• LogD (pH = 7.4): 1.4227725
• Log P: 1.4234418
• Molar Refractivity: 75.9985 cm^3
• Polarizability: 31.350649 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.94
• LOG S: -4.4
• Solubility (Water): 1.21e-02 g/l

DETAILS

DrugBank - DB07920

Drug information: experimental