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

• ChemBase ID: 113727
• Molecular Formular: C11H15N3O2S2
• Molecular Mass: 285.3857
• Monoisotopic Mass: 285.06056874
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)N)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C11H15N3O2S2/c1-2-3-6-13-18(15,16)8-4-5-9-10(7-8)17-11(12)14-9/h4-5,7,13H,2-3,6H2,1H3,(H2,12,14)
• InChIKey: FIHRVOUCYJHFIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-butyl-1,3-benzothiazole-6-sulfonamide
• IUPAC Traditional name: 2-amino-N-butyl-1,3-benzothiazole-6-sulfonamide
• Synonyms: 2-Amino-N-butyl-1,3-benzothiazole-6-sulfonamide

Database IDs

• MDL Number: MFCD06496317
• PubChem SID: 162098919
• PubChem CID: 4736788

CALCULATED PROPERTIES

• Acid pKa: 9.926244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1124701
• LogD (pH = 7.4): 2.1211317
• Log P: 2.1224017
• Molar Refractivity: 72.2306 cm^3
• Polarizability: 29.414663 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.178

Product Information

• Purity: 95+%