4-[(4-aminobenzenesulfonyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase ID: 113476
• Molecular Formular: C12H11N3O4S
• Molecular Mass: 293.29844
• Monoisotopic Mass: 293.04702685
• SMILES: S(=O)(=O)(NC(=O)c1cc[n+]([O-])cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NC(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C12H11N3O4S/c13-10-1-3-11(4-2-10)20(18,19)14-12(16)9-5-7-15(17)8-6-9/h1-8H,13H2,(H,14,16)
• InChIKey: TXIAKQMJFXTREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminobenzenesulfonyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-[(4-aminobenzenesulfonyl)carbamoyl]pyridin-1-ium-1-olate
• Synonyms: N-[(4-Aminophenyl)sulfonyl]isonicotinamide 1-oxide

Database IDs

• MDL Number: MFCD08533430
• PubChem SID: 162097860
• PubChem CID: 16797354

CALCULATED PROPERTIES

• Acid pKa: 4.2892914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6662751
• LogD (pH = 7.4): -1.8250384
• Log P: -0.884696
• Molar Refractivity: 74.6853 cm^3
• Polarizability: 27.70358 Å^3
• Polar Surface Area: 114.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.233

Product Information

• Purity: 92%