2-amino-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide

• ChemBase ID: 113724
• Molecular Formular: C11H15N3O2S2
• Molecular Mass: 285.3857
• Monoisotopic Mass: 285.06056874
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)N)NCC(C)C
• Canonical SMILES: CC(CNS(=O)(=O)c1ccc2c(c1)sc(n2)N)C
• InChI: InChI=1S/C11H15N3O2S2/c1-7(2)6-13-18(15,16)8-3-4-9-10(5-8)17-11(12)14-9/h3-5,7,13H,6H2,1-2H3,(H2,12,14)
• InChIKey: WYHKPXKPFLRCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
• IUPAC Traditional name: 2-amino-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
• Synonyms: 2-Amino-N-isobutyl-1,3-benzothiazole-6-sulfonamide

Database IDs

• MDL Number: MFCD06003437
• PubChem SID: 162099018
• PubChem CID: 1242948

CALCULATED PROPERTIES

• Acid pKa: 9.92544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0328755
• LogD (pH = 7.4): 2.0415337
• Log P: 2.042806
• Molar Refractivity: 72.1012 cm^3
• Polarizability: 29.414663 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.094

Product Information

• Purity: 95+%