N-{6-chloro-3-[(4,5-dihydro-1H-imidazol-2-yl)methoxy]-2-methylphenyl}methanesulfonamide

• ChemBase ID: 798555
• Molecular Formular: C12H16ClN3O3S
• Molecular Mass: 317.79174
• Monoisotopic Mass: 317.06009007
• SMILES: CS(=O)(=O)Nc1c(c(ccc1Cl)OCC1=NCCN1)C
• Canonical SMILES: Clc1ccc(c(c1NS(=O)(=O)C)C)OCC1=NCCN1
• InChI: InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15)
• InChIKey: FOYWMEJSRSBQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-chloro-3-[(4,5-dihydro-1H-imidazol-2-yl)methoxy]-2-methylphenyl}methanesulfonamide
• IUPAC Traditional name: dabuzalgron
• Synonyms: n-(6-chloro-3-((4,5-dihydro-1h-imidazol-2-yl)methoxy)-2-methylphenyl)methanesulfonamide

Database IDs

• CAS Number: 219311-44-1

CALCULATED PROPERTIES

• Acid pKa: 7.7024503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7578073
• LogD (pH = 7.4): -0.3448293
• Log P: -0.05809255
• Molar Refractivity: 76.8387 cm^3
• Polarizability: 30.396849 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%