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

C22H19F2NO4S — CID 139493492

IUPAC5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2F)c1
InChIInChI=1S/C22H19F2NO4S/c1-3-30(28,29)13-14-4-9-17(22(27)15-5-7-16(23)8-6-15)18(10-14)19-12-25(2)21(26)11-20(19)24/h4-12H,3,13H2,1-2H3
InChIKeyZSAJRFQQPLNPFI-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.50
Rot. Bonds6

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

5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one (PubChem CID 139493492) has the molecular formula C22H19F2NO4S and a molecular weight of 431.46 g/mol. Its IUPAC name is 5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one
PubChem CID139493492
Molecular FormulaC22H19F2NO4S
Molecular Weight431.46 g/mol
Exact Mass431.10
IUPAC Name5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2F)c1
InChIInChI=1S/C22H19F2NO4S/c1-3-30(28,29)13-14-4-9-17(22(27)15-5-7-16(23)8-6-15)18(10-14)19-12-25(2)21(26)11-20(19)24/h4-12H,3,13H2,1-2H3
InChIKeyZSAJRFQQPLNPFI-UHFFFAOYSA-N
XLogP3.50
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one?
The IUPAC name of 5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one (CID 139493492) is 5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one is CCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2F)c1.
What is the InChIKey of 5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one?
The InChIKey is ZSAJRFQQPLNPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4S/c1-3-30(28,29)13-14-4-9-17(22(27)15-5-7-16(23)8-6-15)18(10-14)19-12-25(2)21(26)11-20(19)24/h4-12H,3,13H2,1-2H3.
What are the key properties of 5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one?
5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one has a molecular weight of 431.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one is sourced from PubChem (CID 139493492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).