5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one

C24H27FN2O5S — CID 118137740

IUPAC5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)c1ccc(F)c(-c2cn(C)c(=O)cc2OCCCCc2ccncc2OC)c1
InChIInChI=1S/C24H27FN2O5S/c1-4-33(29,30)18-8-9-21(25)19(13-18)20-16-27(2)24(28)14-22(20)32-12-6-5-7-17-10-11-26-15-23(17)31-3/h8-11,13-16H,4-7,12H2,1-3H3
InChIKeyQQSWNECWEKZBQB-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.79
Rot. Bonds10

About 5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one

5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one (PubChem CID 118137740) has the molecular formula C24H27FN2O5S and a molecular weight of 474.55 g/mol. Its IUPAC name is 5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one
PubChem CID118137740
Molecular FormulaC24H27FN2O5S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)c1ccc(F)c(-c2cn(C)c(=O)cc2OCCCCc2ccncc2OC)c1
InChIInChI=1S/C24H27FN2O5S/c1-4-33(29,30)18-8-9-21(25)19(13-18)20-16-27(2)24(28)14-22(20)32-12-6-5-7-17-10-11-26-15-23(17)31-3/h8-11,13-16H,4-7,12H2,1-3H3
InChIKeyQQSWNECWEKZBQB-UHFFFAOYSA-N
XLogP3.79
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one?
The IUPAC name of 5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one (CID 118137740) is 5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one.
What is the SMILES notation for 5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one?
The canonical SMILES for 5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one is CCS(=O)(=O)c1ccc(F)c(-c2cn(C)c(=O)cc2OCCCCc2ccncc2OC)c1.
What is the InChIKey of 5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one?
The InChIKey is QQSWNECWEKZBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5S/c1-4-33(29,30)18-8-9-21(25)19(13-18)20-16-27(2)24(28)14-22(20)32-12-6-5-7-17-10-11-26-15-23(17)31-3/h8-11,13-16H,4-7,12H2,1-3H3.
What are the key properties of 5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one?
5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one has a molecular weight of 474.55 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethylsulfonyl-2-fluorophenyl)-4-[4-(3-methoxy-4-pyridinyl)butoxy]-1-methylpyridin-2-one is sourced from PubChem (CID 118137740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).