N-butyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 230276
• Molecular Formular: C11H15N3O2S2
• Molecular Mass: 285.3857
• Monoisotopic Mass: 285.06056874
• SMILES: S(=O)(=O)(c1cc2nc([nH]c2cc1)S)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1ccc2c(c1)nc([nH]2)S
• InChI: InChI=1S/C11H15N3O2S2/c1-2-3-6-12-18(15,16)8-4-5-9-10(7-8)14-11(17)13-9/h4-5,7,12H,2-3,6H2,1H3,(H2,13,14,17)
• InChIKey: ONPBRHPJHWMQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: N-butyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
• Synonyms: 2-Mercapto-1H-benzoimidazole-5-sulfonic acid butylamide

Database IDs

• MDL Number: MFCD03957585
• PubChem SID: 164286186
• PubChem CID: 2363797

CALCULATED PROPERTIES

• Acid pKa: 7.504582
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1851592
• LogD (pH = 7.4): 1.9508969
• Log P: 2.190567
• Molar Refractivity: 73.3798 cm^3
• Polarizability: 30.35101 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.597

Product Information

• Purity: 95%