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

• ChemBase ID: 231400
• Molecular Formular: C15H23N3O2S2
• Molecular Mass: 341.49202
• Monoisotopic Mass: 341.12316899
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCCC)S)N(CC)CC
• Canonical SMILES: CCCCn1c(S)nc2c1ccc(c2)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C15H23N3O2S2/c1-4-7-10-18-14-9-8-12(11-13(14)16-15(18)21)22(19,20)17(5-2)6-3/h8-9,11H,4-7,10H2,1-3H3,(H,16,21)
• InChIKey: SMBWNZYCXGVIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03968029
• PubChem SID: 164287310
• PubChem CID: 3256966

CALCULATED PROPERTIES

• Acid pKa: 7.910337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3490407
• LogD (pH = 7.4): 3.2396502
• Log P: 3.351535
• Molar Refractivity: 92.6704 cm^3
• Polarizability: 37.63387 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.304

Product Information

• Purity: 95%