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

• ChemBase ID: 230086
• Molecular Formular: C11H15N3O2S2
• Molecular Mass: 285.3857
• Monoisotopic Mass: 285.06056874
• SMILES: c1(nc2c(n1CCCC)ccc(S(=O)(=O)N)c2)S
• Canonical SMILES: CCCCn1c(S)nc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C11H15N3O2S2/c1-2-3-6-14-10-5-4-8(18(12,15)16)7-9(10)13-11(14)17/h4-5,7H,2-3,6H2,1H3,(H,13,17)(H2,12,15,16)
• InChIKey: XHNJALKHVCVBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 1-butyl-2-sulfanyl-1,3-benzodiazole-5-sulfonamide
• Synonyms: 1-Butyl-2-mercapto-1H-benzoimidazole-5-sulfonic acid amide

Database IDs

• MDL Number: MFCD03042007
• PubChem SID: 164285996
• PubChem CID: 3774262

CALCULATED PROPERTIES

• Acid pKa: 7.6910677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1869562
• LogD (pH = 7.4): 2.0190294
• Log P: 2.190567
• Molar Refractivity: 73.3798 cm^3
• Polarizability: 30.271713 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.797

Product Information

• Purity: 95%