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

C25H20FNO3S — CID 10670425

IUPAC[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C25H20FNO3S/c1-17-23(25(28)19-6-4-3-5-7-19)16-24(27(17)21-12-10-20(26)11-13-21)18-8-14-22(15-9-18)31(2,29)30/h3-16H,1-2H3
InChIKeyFUNWFIDUKZOKJX-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.23
Rot. Bonds5

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

[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone (PubChem CID 10670425) has the molecular formula C25H20FNO3S and a molecular weight of 433.50 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone
PubChem CID10670425
Molecular FormulaC25H20FNO3S
Molecular Weight433.50 g/mol
Exact Mass433.11
IUPAC Name[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C25H20FNO3S/c1-17-23(25(28)19-6-4-3-5-7-19)16-24(27(17)21-12-10-20(26)11-13-21)18-8-14-22(15-9-18)31(2,29)30/h3-16H,1-2H3
InChIKeyFUNWFIDUKZOKJX-UHFFFAOYSA-N
XLogP5.23
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.23
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

2,2,2-Trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone
CID 5100138
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
(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
1-[1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrol-3-yl]ethanone
CID 10523255
1-[4-[2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrol-1-yl]phenyl]ethanone
CID 10760536
N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 2126693
(Z)-{2,2,2-trifluoro-1-[1-(4-fluorophenyl)-5-(4-methanesulfonylphenyl)-2-methyl-1H-pyrrol-3-yl]ethylidene}amino 4-fluorobenzoate
CID 9636055

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone?
The IUPAC name of [1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone (CID 10670425) is [1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone?
The canonical SMILES for [1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone is Cc1c(C(=O)c2ccccc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone?
The InChIKey is FUNWFIDUKZOKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3S/c1-17-23(25(28)19-6-4-3-5-7-19)16-24(27(17)21-12-10-20(26)11-13-21)18-8-14-22(15-9-18)31(2,29)30/h3-16H,1-2H3.
What are the key properties of [1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone?
[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone has a molecular weight of 433.50 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 10670425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).