N-(6-amino-1,3-benzothiazol-2-yl)methanesulfonamide

• ChemBase ID: 265817
• Molecular Formular: C8H9N3O2S2
• Molecular Mass: 243.30596
• Monoisotopic Mass: 243.01361854
• SMILES: c1(nc2c(s1)cc(N)cc2)NS(=O)(=O)C
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)NS(=O)(=O)C
• InChI: InChI=1S/C8H9N3O2S2/c1-15(12,13)11-8-10-6-3-2-5(9)4-7(6)14-8/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: LUNIKKCPFLEDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-1,3-benzothiazol-2-yl)methanesulfonamide
• IUPAC Traditional name: N-(6-amino-1,3-benzothiazol-2-yl)methanesulfonamide
• Synonyms: N-(6-amino-1,3-benzothiazol-2-yl)methanesulfonamide

Database IDs

• MDL Number: MFCD09738124
• PubChem SID: 164321727
• PubChem CID: 16791328

CALCULATED PROPERTIES

• Acid pKa: 6.294754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28438452
• LogD (pH = 7.4): -0.4064263
• Log P: 0.341935
• Molar Refractivity: 57.9856 cm^3
• Polarizability: 23.933893 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 1.068

Product Information

• Purity: 95%