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

C20H18FNO3S — CID 10523255

IUPAC1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C20H18FNO3S/c1-13-19(14(2)23)12-20(22(13)17-8-6-16(21)7-9-17)15-4-10-18(11-5-15)26(3,24)25/h4-12H,1-3H3
InChIKeyYUCVUYSGTNTGJI-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.20
Rot. Bonds4

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

1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone (PubChem CID 10523255) has the molecular formula C20H18FNO3S and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone
PubChem CID10523255
Molecular FormulaC20H18FNO3S
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Name1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C20H18FNO3S/c1-13-19(14(2)23)12-20(22(13)17-8-6-16(21)7-9-17)15-4-10-18(11-5-15)26(3,24)25/h4-12H,1-3H3
InChIKeyYUCVUYSGTNTGJI-UHFFFAOYSA-N
XLogP4.20
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 2765724
2,2,2-Trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone
CID 5100138
1-(3,4-difluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10641380
1-(4-Fluorophenyl)-4-formyl-5-methyl-2-(4-methylsulfonylphenyl)pyrrole
CID 10832170
Ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
CID 23634642
N-[4-({2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)phenyl]acetamide
CID 2111906
2,5-dimethyl-1-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 2318095
(4-Fluoro-phenyl)-(6-methanesulfonyl-2-methyl-1H-indol-3-yl)-methanone
CID 44393815
1-(3-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 71714061
1-(3,4-Difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 71714062
2-Methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde
CID 71714204
4-[2-Methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide
CID 162655208

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone (CID 10523255) is 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone is CC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is YUCVUYSGTNTGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3S/c1-13-19(14(2)23)12-20(22(13)17-8-6-16(21)7-9-17)15-4-10-18(11-5-15)26(3,24)25/h4-12H,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone?
1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 371.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 10523255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).