3-bromo-1-(4-methylbenzenesulfonyl)imidazo[1,5-a]pyridine

• ChemBase ID: 73452
• Molecular Formular: C14H11BrN2O2S
• Molecular Mass: 351.21834
• Monoisotopic Mass: 349.9724606
• SMILES: n1c(n2c(c1S(=O)(=O)c1ccc(cc1)C)cccc2)Br
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)c1nc(n2c1cccc2)Br
• InChI: InChI=1S/C14H11BrN2O2S/c1-10-5-7-11(8-6-10)20(18,19)13-12-4-2-3-9-17(12)14(15)16-13/h2-9H,1H3
• InChIKey: XJTPQPBSBYSBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(4-methylbenzenesulfonyl)imidazo[1,5-a]pyridine
• IUPAC Traditional name: 3-bromo-1-(4-methylbenzenesulfonyl)imidazo[1,5-a]pyridine
• Synonyms: 3-Bromo-1-[(4-methylphenyl)sulphonyl]imidazo[1,5-a]pyridine

Database IDs

• MDL Number: MFCD06245381
• PubChem SID: 162038372
• PubChem CID: 2771682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5381851
• LogD (pH = 7.4): 3.5381863
• Log P: 3.5381863
• Molar Refractivity: 82.8484 cm^3
• Polarizability: 32.6508 Å^3
• Polar Surface Area: 51.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic