5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one

C22H18F3NO4S — CID 159484492

IUPAC5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one
SMILESCCS(=O)(=O)Cc1cc(-c2cn(C)c(=O)cc2F)c(C(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C22H18F3NO4S/c1-3-31(29,30)12-14-8-16(18-11-26(2)21(27)10-20(18)25)17(9-19(14)24)22(28)13-4-6-15(23)7-5-13/h4-11H,3,12H2,1-2H3
InChIKeyLXKKGFJJXQSUST-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.64
Rot. Bonds6

About 5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one

5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one (PubChem CID 159484492) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one
PubChem CID159484492
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one
SMILESCCS(=O)(=O)Cc1cc(-c2cn(C)c(=O)cc2F)c(C(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C22H18F3NO4S/c1-3-31(29,30)12-14-8-16(18-11-26(2)21(27)10-20(18)25)17(9-19(14)24)22(28)13-4-6-15(23)7-5-13/h4-11H,3,12H2,1-2H3
InChIKeyLXKKGFJJXQSUST-UHFFFAOYSA-N
XLogP3.64
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one?
The IUPAC name of 5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one (CID 159484492) is 5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one is CCS(=O)(=O)Cc1cc(-c2cn(C)c(=O)cc2F)c(C(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of 5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one?
The InChIKey is LXKKGFJJXQSUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c1-3-31(29,30)12-14-8-16(18-11-26(2)21(27)10-20(18)25)17(9-19(14)24)22(28)13-4-6-15(23)7-5-13/h4-11H,3,12H2,1-2H3.
What are the key properties of 5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one?
5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one has a molecular weight of 449.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one is sourced from PubChem (CID 159484492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).