3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C20H20FNO3S — CID 75607168

IUPAC3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(=C(F)c3ccccc3)C(C)C2C)cc1
InChIInChI=1S/C20H20FNO3S/c1-13-9-11-17(12-10-13)26(24,25)22-15(3)14(2)18(20(22)23)19(21)16-7-5-4-6-8-16/h4-12,14-15H,1-3H3
InChIKeyQFOZPAVDWBMQCM-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.93
Rot. Bonds3

About 3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 75607168) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID75607168
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(=C(F)c3ccccc3)C(C)C2C)cc1
InChIInChI=1S/C20H20FNO3S/c1-13-9-11-17(12-10-13)26(24,25)22-15(3)14(2)18(20(22)23)19(21)16-7-5-4-6-8-16/h4-12,14-15H,1-3H3
InChIKeyQFOZPAVDWBMQCM-UHFFFAOYSA-N
XLogP3.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
4-Phenyl-1-(phenylsulfonyl)pyrrolidin-2-one
CID 3930754
N-(sec-butyl)-1-[(4-methylphenyl)sulfonyl]-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 3270424
[(2S,4S)-4-fluoro-1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110876178
N-cyclohexyl-4-methyl-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]benzenesulfonamide
CID 2294829
N-Cyclopentyl-1-(4-methylbenzenesulfonyl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 4232718
4-[4-(dimethylsulfamoyl)phenyl]-N-methyl-N-(3-phenylpropyl)butanamide
CID 144925787
N-cyclohexyl-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2330678
[1-(4-Methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 2932557
1-[(4-fluorophenyl)sulfonyl]-N-(1-methyl-3-phenylpropyl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 6622902
N-benzyl-1-[(4-fluorophenyl)sulfonyl]-N-isopropyl-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 6623270
N,N-diethyl-4-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]benzenesulfonamide
CID 24232033

Frequently Asked Questions

What is the IUPAC name of 3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 75607168) is 3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)C(=C(F)c3ccccc3)C(C)C2C)cc1.
What is the InChIKey of 3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is QFOZPAVDWBMQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c1-13-9-11-17(12-10-13)26(24,25)22-15(3)14(2)18(20(22)23)19(21)16-7-5-4-6-8-16/h4-12,14-15H,1-3H3.
What are the key properties of 3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 373.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 75607168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).