5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one

C21H19F2NO4S — CID 118021960

IUPAC5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one
SMILESCc1cc(=O)n(C)cc1-c1cc(CS(C)(=O)=O)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C21H19F2NO4S/c1-13-8-21(25)24(2)11-17(13)16-9-14(12-29(3,26)27)4-6-19(16)28-20-7-5-15(22)10-18(20)23/h4-11H,12H2,1-3H3
InChIKeyQDHZNCXMPJXPOP-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.98
Rot. Bonds5

About 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one

5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one (PubChem CID 118021960) has the molecular formula C21H19F2NO4S and a molecular weight of 419.45 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one
PubChem CID118021960
Molecular FormulaC21H19F2NO4S
Molecular Weight419.45 g/mol
Exact Mass419.10
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one
SMILESCc1cc(=O)n(C)cc1-c1cc(CS(C)(=O)=O)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C21H19F2NO4S/c1-13-8-21(25)24(2)11-17(13)16-9-14(12-29(3,26)27)4-6-19(16)28-20-7-5-15(22)10-18(20)23/h4-11H,12H2,1-3H3
InChIKeyQDHZNCXMPJXPOP-UHFFFAOYSA-N
XLogP3.98
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one (CID 118021960) is 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one is Cc1cc(=O)n(C)cc1-c1cc(CS(C)(=O)=O)ccc1Oc1ccc(F)cc1F.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one?
The InChIKey is QDHZNCXMPJXPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4S/c1-13-8-21(25)24(2)11-17(13)16-9-14(12-29(3,26)27)4-6-19(16)28-20-7-5-15(22)10-18(20)23/h4-11H,12H2,1-3H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one has a molecular weight of 419.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,4-dimethylpyridin-2-one is sourced from PubChem (CID 118021960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).