1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine

C20H14BrFN2O2S — CID 90099556

IUPAC1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1c(Cc2ccccc2F)cc2c(Br)ccnc21
InChIInChI=1S/C20H14BrFN2O2S/c21-18-10-11-23-20-17(18)13-15(12-14-6-4-5-9-19(14)22)24(20)27(25,26)16-7-2-1-3-8-16/h1-11,13H,12H2
InChIKeyYCUXRICMRLTMBL-UHFFFAOYSA-N
MW445.31 g/mol
LogP4.77
Rot. Bonds4

About 1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine (PubChem CID 90099556) has the molecular formula C20H14BrFN2O2S and a molecular weight of 445.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine
PubChem CID90099556
Molecular FormulaC20H14BrFN2O2S
Molecular Weight445.31 g/mol
Exact Mass443.99
IUPAC Name1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1c(Cc2ccccc2F)cc2c(Br)ccnc21
InChIInChI=1S/C20H14BrFN2O2S/c21-18-10-11-23-20-17(18)13-15(12-14-6-4-5-9-19(14)22)24(20)27(25,26)16-7-2-1-3-8-16/h1-11,13H,12H2
InChIKeyYCUXRICMRLTMBL-UHFFFAOYSA-N
XLogP4.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine (CID 90099556) is 1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1c(Cc2ccccc2F)cc2c(Br)ccnc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is YCUXRICMRLTMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2O2S/c21-18-10-11-23-20-17(18)13-15(12-14-6-4-5-9-19(14)22)24(20)27(25,26)16-7-2-1-3-8-16/h1-11,13H,12H2.
What are the key properties of 1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 445.31 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-bromo-2-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90099556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).