2-amino-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide

• ChemBase ID: 113664
• Molecular Formular: C9H11N3O2S2
• Molecular Mass: 257.33254
• Monoisotopic Mass: 257.02926861
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)N)N(C)C
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H11N3O2S2/c1-12(2)16(13,14)6-3-4-7-8(5-6)15-9(10)11-7/h3-5H,1-2H3,(H2,10,11)
• InChIKey: IDPCPTMABJCKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide
• IUPAC Traditional name: 2-amino-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide
• Synonyms: 2-Amino-benzothiazole-6-sulfonic acid dimethylamide

Database IDs

• CAS Number: 17901-13-2
• MDL Number: MFCD06496313
• PubChem SID: 162099066
• PubChem CID: 4736784

CALCULATED PROPERTIES

• Acid pKa: 16.173038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0123506
• LogD (pH = 7.4): 1.0220535
• Log P: 1.0221788
• Molar Refractivity: 63.2537 cm^3
• Polarizability: 25.74595 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.432

Product Information

• Purity: 91%