N-(5-formylpyrimidin-2-yl)benzenesulfonamide

• ChemBase ID: 312101
• Molecular Formular: C11H9N3O3S
• Molecular Mass: 263.27246
• Monoisotopic Mass: 263.03646216
• SMILES: S(=O)(=O)(Nc1ncc(cn1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H9N3O3S/c15-8-9-6-12-11(13-7-9)14-18(16,17)10-4-2-1-3-5-10/h1-8H,(H,12,13,14)
• InChIKey: OCTVVGLDWYABAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-formylpyrimidin-2-yl)benzenesulfonamide
• IUPAC Traditional name: N-(5-formylpyrimidin-2-yl)benzenesulfonamide
• Synonyms: N-(5-formyl-2-pyrimidinyl)benzenesulfonamide

Database IDs

• CAS Number: 915922-62-2
• MDL Number: MFCD08691806

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9114859
• LogD (pH = 7.4): 0.4128595
• Log P: 0.9286891
• Molar Refractivity: 66.0845 cm^3
• Polarizability: 25.367765 Å^3
• Polar Surface Area: 89.02 Å^2