1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone

C19H15BrFNO3S — CID 10071673

IUPAC1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone
SMILESCC(=O)n1c(Br)cc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H15BrFNO3S/c1-12(23)22-18(20)11-17(13-3-7-15(21)8-4-13)19(22)14-5-9-16(10-6-14)26(2,24)25/h3-11H,1-2H3
InChIKeyNPHWTDCLWRXCBA-UHFFFAOYSA-N
MW436.30 g/mol
LogP4.79
Rot. Bonds3

About 1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone

1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone (PubChem CID 10071673) has the molecular formula C19H15BrFNO3S and a molecular weight of 436.30 g/mol. Its IUPAC name is 1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone
PubChem CID10071673
Molecular FormulaC19H15BrFNO3S
Molecular Weight436.30 g/mol
Exact Mass434.99
IUPAC Name1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone
SMILESCC(=O)n1c(Br)cc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H15BrFNO3S/c1-12(23)22-18(20)11-17(13-3-7-15(21)8-4-13)19(22)14-5-9-16(10-6-14)26(2,24)25/h3-11H,1-2H3
InChIKeyNPHWTDCLWRXCBA-UHFFFAOYSA-N
XLogP4.79
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone?
The IUPAC name of 1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone (CID 10071673) is 1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone?
The canonical SMILES for 1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone is CC(=O)n1c(Br)cc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone?
The InChIKey is NPHWTDCLWRXCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNO3S/c1-12(23)22-18(20)11-17(13-3-7-15(21)8-4-13)19(22)14-5-9-16(10-6-14)26(2,24)25/h3-11H,1-2H3.
What are the key properties of 1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone?
1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone has a molecular weight of 436.30 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone is sourced from PubChem (CID 10071673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).