N-(1,3-thiazol-2-yl)benzenesulfonamide

• ChemBase ID: 251037
• Molecular Formular: C9H8N2O2S2
• Molecular Mass: 240.30202
• Monoisotopic Mass: 240.00271951
• SMILES: S(=O)(=O)(Nc1nccs1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1nccs1
• InChI: InChI=1S/C9H8N2O2S2/c12-15(13,8-4-2-1-3-5-8)11-9-10-6-7-14-9/h1-7H,(H,10,11)
• InChIKey: AJWNYPNPXLNRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00226411
• PubChem SID: 164306947
• PubChem CID: 236564

CALCULATED PROPERTIES

• Acid pKa: 6.7482624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7828826
• LogD (pH = 7.4): 1.2441874
• Log P: 1.8039539
• Molar Refractivity: 57.5719 cm^3
• Polarizability: 23.030603 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.603

Product Information

• Purity: 95%