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

• ChemBase ID: 113666
• Molecular Formular: C11H15N3O2S2
• Molecular Mass: 285.3857
• Monoisotopic Mass: 285.06056874
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)sc(n2)N)CC
• InChI: InChI=1S/C11H15N3O2S2/c1-3-14(4-2)18(15,16)8-5-6-9-10(7-8)17-11(12)13-9/h5-7H,3-4H2,1-2H3,(H2,12,13)
• InChIKey: WLPGPUBYXHHUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17901-14-3
• MDL Number: MFCD06496314
• PubChem SID: 162098039
• PubChem CID: 4736785

CALCULATED PROPERTIES

• Acid pKa: 16.172604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7260056
• LogD (pH = 7.4): 1.7356699
• Log P: 1.7357947
• Molar Refractivity: 72.7509 cm^3
• Polarizability: 29.414608 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.114

Product Information

• Purity: 95+%