4-methoxy-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

• ChemBase ID: 244477
• Molecular Formular: C10H10N2O3S2
• Molecular Mass: 270.328
• Monoisotopic Mass: 270.01328419
• SMILES: S(=O)(=O)(Nc1nccs1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1nccs1
• InChI: InChI=1S/C10H10N2O3S2/c1-15-8-2-4-9(5-3-8)17(13,14)12-10-11-6-7-16-10/h2-7H,1H3,(H,11,12)
• InChIKey: FCHMFOFNAFKQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
• Synonyms: 4-methoxy-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00784582
• PubChem SID: 164300387
• PubChem CID: 755965

CALCULATED PROPERTIES

• Acid pKa: 6.8202367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.628346
• LogD (pH = 7.4): 1.121403
• Log P: 1.6462827
• Molar Refractivity: 64.0351 cm^3
• Polarizability: 25.581537 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.729

Product Information

• Purity: 95%