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

• ChemBase ID: 113663
• Molecular Formular: C8H9N3O2S2
• Molecular Mass: 243.30596
• Monoisotopic Mass: 243.01361854
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)N)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C8H9N3O2S2/c1-10-15(12,13)5-2-3-6-7(4-5)14-8(9)11-6/h2-4,10H,1H3,(H2,9,11)
• InChIKey: YWQXPTOZAIEGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18101-53-6
• MDL Number: MFCD06496312
• PubChem SID: 162098965
• PubChem CID: 4736783

CALCULATED PROPERTIES

• Acid pKa: 9.936481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78855026
• LogD (pH = 7.4): 0.797259
• Log P: 0.7985026
• Molar Refractivity: 58.357 cm^3
• Polarizability: 23.914087 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.781

Product Information

• Purity: 95+%