6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide

• ChemBase ID: 252559
• Molecular Formular: C9H8ClN3O3S
• Molecular Mass: 273.69612
• Monoisotopic Mass: 272.99748981
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)S(=O)(=O)Nc1noc(c1)C
• InChI: InChI=1S/C9H8ClN3O3S/c1-6-4-9(12-16-6)13-17(14,15)7-2-3-8(10)11-5-7/h2-5H,1H3,(H,12,13)
• InChIKey: SVGRVNCEPNTLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide
• IUPAC Traditional name: 6-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-sulfonamide
• Synonyms: 6-chloro-N-(5-methylisoxazol-3-yl)pyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD06292984
• PubChem SID: 164308469
• PubChem CID: 4729822

CALCULATED PROPERTIES

• Acid pKa: 5.5804048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0026485
• LogD (pH = 7.4): 0.33071992
• Log P: 1.2260247
• Molar Refractivity: 63.5046 cm^3
• Polarizability: 24.1794 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%