1-(benzenesulfonyl)-5-bromo-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 54482
• Molecular Formular: C19H20BBrN2O4S
• Molecular Mass: 463.1531
• Monoisotopic Mass: 462.04202053
• SMILES: c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)B1OC(C(O1)(C)C)(C)C)Br
• Canonical SMILES: Brc1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H20BBrN2O4S/c1-18(2)19(3,4)27-20(26-18)16-11-13-10-14(21)12-22-17(13)23(16)28(24,25)15-8-6-5-7-9-15/h5-12H,1-4H3
• InChIKey: PMNOOVGXJBZJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-5-bromo-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-5-bromo-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-1-(phenylsulfonyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine; 5-Bromo-1-(phenylsulfonyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• MDL Number: MFCD17171346
• PubChem SID: 162059245
• PubChem CID: 49761647

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0923
• LogD (pH = 7.4): 5.0923
• Log P: 5.0923
• Molar Refractivity: 104.4917 cm^3
• Polarizability: 44.140865 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C19H20BBrN2O4S

DETAILS

Sigma Aldrich - ADE001089

Other Notes
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