N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]methanesulfonamide

• ChemBase ID: 250457
• Molecular Formular: C10H11N3O2S2
• Molecular Mass: 269.34324
• Monoisotopic Mass: 269.02926861
• SMILES: S(=O)(=O)(Nc1ccc(c2nc(sc2)N)cc1)C
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C10H11N3O2S2/c1-17(14,15)13-8-4-2-7(3-5-8)9-6-16-10(11)12-9/h2-6,13H,1H3,(H2,11,12)
• InChIKey: VIZDVARUPDOMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]methanesulfonamide
• Synonyms: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]methanesulfonamide

Database IDs

• MDL Number: MFCD01627908
• PubChem SID: 164306367
• PubChem CID: 7063853

CALCULATED PROPERTIES

• Acid pKa: 9.228777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8777429
• LogD (pH = 7.4): 0.8877082
• Log P: 0.8935775
• Molar Refractivity: 66.8875 cm^3
• Polarizability: 27.338428 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.272

Product Information

• Purity: 95%