1-(benzenesulfonyl)-6-bromo-1H-pyrrolo[3,2-b]pyridine

• ChemBase ID: 65657
• Molecular Formular: C13H9BrN2O2S
• Molecular Mass: 337.19176
• Monoisotopic Mass: 335.95681054
• SMILES: c1c(cc2c(n1)ccn2S(=O)(=O)c1ccccc1)Br
• Canonical SMILES: Brc1cnc2c(c1)n(cc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H9BrN2O2S/c14-10-8-13-12(15-9-10)6-7-16(13)19(17,18)11-4-2-1-3-5-11/h1-9H
• InChIKey: ZFAXLERNOAWMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-6-bromo-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine
• Synonyms: 6-Bromo-1-(phenylsulfonyl)-1H-pyrrolo[3,2-b]pyridine

Database IDs

• MDL Number: MFCD20487024
• PubChem SID: 162031396
• PubChem CID: 71299140

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9377458
• LogD (pH = 7.4): 2.9383051
• Log P: 2.9383123
• Molar Refractivity: 75.2587 cm^3
• Polarizability: 31.114939 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false