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

• ChemBase ID: 234666
• Molecular Formular: C13H19N3O2S2
• Molecular Mass: 313.43886
• Monoisotopic Mass: 313.09186886
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCCC)S)N(C)C
• Canonical SMILES: CCCCn1c(S)nc2c1ccc(c2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H19N3O2S2/c1-4-5-8-16-12-7-6-10(20(17,18)15(2)3)9-11(12)14-13(16)19/h6-7,9H,4-5,8H2,1-3H3,(H,14,19)
• InChIKey: SMSSNRYJJBNIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-N,N-dimethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 1-butyl-N,N-dimethyl-2-sulfanyl-1,3-benzodiazole-5-sulfonamide
• Synonyms: 1-butyl-2-mercapto-N,N-dimethyl-1H-benzimidazole-5-sulfonamide

Database IDs

• MDL Number: MFCD06335783
• PubChem SID: 164290576
• PubChem CID: 3853259

CALCULATED PROPERTIES

• Acid pKa: 7.8118453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6350048
• LogD (pH = 7.4): 2.5019665
• Log P: 2.6379192
• Molar Refractivity: 83.1732 cm^3
• Polarizability: 33.95146 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.246

Product Information

• Purity: 95%