4-[(2-amino-1,3-thiazol-5-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 246307
• Molecular Formular: C10H11N3O2S2
• Molecular Mass: 269.34324
• Monoisotopic Mass: 269.02926861
• SMILES: S(=O)(=O)(c1ccc(Cc2sc(nc2)N)cc1)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H11N3O2S2/c11-10-13-6-8(16-10)5-7-1-3-9(4-2-7)17(12,14)15/h1-4,6H,5H2,(H2,11,13)(H2,12,14,15)
• InChIKey: FEQXONVYCRAWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzenesulfonamide
• Synonyms: 4-[(2-amino-1,3-thiazol-5-yl)methyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD06660808
• PubChem SID: 164302217
• PubChem CID: 4961926

CALCULATED PROPERTIES

• Acid pKa: 10.308221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1237572
• LogD (pH = 7.4): 1.3139216
• Log P: 1.3176268
• Molar Refractivity: 67.2733 cm^3
• Polarizability: 25.937078 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.006

Product Information

• Purity: 95%