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

• ChemBase ID: 230067
• Molecular Formular: C15H23N3O2S2
• Molecular Mass: 341.49202
• Monoisotopic Mass: 341.12316899
• SMILES: c1(nc2c(n1CCCC)ccc(S(=O)(=O)NCCCC)c2)S
• Canonical SMILES: CCCCNS(=O)(=O)c1ccc2c(c1)nc(n2CCCC)S
• InChI: InChI=1S/C15H23N3O2S2/c1-3-5-9-16-22(19,20)12-7-8-14-13(11-12)17-15(21)18(14)10-6-4-2/h7-8,11,16H,3-6,9-10H2,1-2H3,(H,17,21)
• InChIKey: ISGSJAPROVVUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03041989
• PubChem SID: 164285977
• PubChem CID: 5150916

CALCULATED PROPERTIES

• Acid pKa: 7.751398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7349072
• LogD (pH = 7.4): 3.585042
• Log P: 3.738142
• Molar Refractivity: 92.1501 cm^3
• Polarizability: 37.633984 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.151

Product Information

• Purity: 95%