1-butyl-2-(chloromethyl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 244089
• Molecular Formular: C12H16ClN3O2S
• Molecular Mass: 301.79234
• Monoisotopic Mass: 301.06517545
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCCC)CCl)N
• Canonical SMILES: CCCCn1c(CCl)nc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C12H16ClN3O2S/c1-2-3-6-16-11-5-4-9(19(14,17)18)7-10(11)15-12(16)8-13/h4-5,7H,2-3,6,8H2,1H3,(H2,14,17,18)
• InChIKey: LSGNYXUGRRBBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2-(chloromethyl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 1-butyl-2-(chloromethyl)-1,3-benzodiazole-5-sulfonamide
• Synonyms: 1-butyl-2-(chloromethyl)-1H-benzimidazole-5-sulfonamide

Database IDs

• MDL Number: MFCD06380383
• PubChem SID: 164299999
• PubChem CID: 4961759

CALCULATED PROPERTIES

• Acid pKa: 9.9169655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0698783
• LogD (pH = 7.4): 2.0723042
• Log P: 2.0735183
• Molar Refractivity: 75.0906 cm^3
• Polarizability: 30.885231 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.526

Product Information

• Purity: 95%