4-oxo-3,4-dihydroquinazoline-6-sulfonamide

• ChemBase ID: 275969
• Molecular Formular: C8H7N3O3S
• Molecular Mass: 225.22448
• Monoisotopic Mass: 225.0208121
• SMILES: S(=O)(=O)(c1cc2c(=O)[nH]cnc2cc1)N
• Canonical SMILES: O=c1[nH]cnc2c1cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C8H7N3O3S/c9-15(13,14)5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H2,9,13,14)(H,10,11,12)
• InChIKey: WZJDEHJENWRSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4-dihydroquinazoline-6-sulfonamide
• IUPAC Traditional name: 4-oxo-3H-quinazoline-6-sulfonamide
• Synonyms: 4-oxo-3,4-dihydroquinazoline-6-sulfonamide

Database IDs

• MDL Number: MFCD01686566
• PubChem SID: 164331879
• PubChem CID: 3031669

CALCULATED PROPERTIES

• Acid pKa: 9.725475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6693244
• LogD (pH = 7.4): -0.67104125
• Log P: -0.6692274
• Molar Refractivity: 55.0573 cm^3
• Polarizability: 20.391975 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.75

Product Information

• Purity: 95%