4-hydroxy-N-(pyrimidin-2-yl)benzene-1-sulfonamide

• ChemBase ID: 247008
• Molecular Formular: C10H9N3O3S
• Molecular Mass: 251.26176
• Monoisotopic Mass: 251.03646216
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)S(=O)(=O)Nc1ncccn1
• InChI: InChI=1S/C10H9N3O3S/c14-8-2-4-9(5-3-8)17(15,16)13-10-11-6-1-7-12-10/h1-7,14H,(H,11,12,13)
• InChIKey: JQSRUHVUXRYZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(pyrimidin-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-hydroxy-N-(pyrimidin-2-yl)benzenesulfonamide
• Synonyms: 4-hydroxy-N-(pyrimidin-2-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11164663
• PubChem SID: 164302918
• PubChem CID: 193566

CALCULATED PROPERTIES

• Acid pKa: 6.8986278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.89749306
• LogD (pH = 7.4): 0.41052917
• Log P: 0.91262144
• Molar Refractivity: 61.4814 cm^3
• Polarizability: 24.079239 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.68

Product Information

• Purity: 95%