5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one

C23H23F2NO3S — CID 126703997

IUPAC5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one
SMILESCCn1cc(-c2cc(CS(C)(=O)=O)ccc2Cc2ccc(F)cc2F)cc(C)c1=O
InChIInChI=1S/C23H23F2NO3S/c1-4-26-13-19(9-15(2)23(26)27)21-10-16(14-30(3,28)29)5-6-17(21)11-18-7-8-20(24)12-22(18)25/h5-10,12-13H,4,11,14H2,1-3H3
InChIKeyWWNDGICUULFWQK-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.26
Rot. Bonds6

About 5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one

5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one (PubChem CID 126703997) has the molecular formula C23H23F2NO3S and a molecular weight of 431.50 g/mol. Its IUPAC name is 5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one
PubChem CID126703997
Molecular FormulaC23H23F2NO3S
Molecular Weight431.50 g/mol
Exact Mass431.14
IUPAC Name5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one
SMILESCCn1cc(-c2cc(CS(C)(=O)=O)ccc2Cc2ccc(F)cc2F)cc(C)c1=O
InChIInChI=1S/C23H23F2NO3S/c1-4-26-13-19(9-15(2)23(26)27)21-10-16(14-30(3,28)29)5-6-17(21)11-18-7-8-20(24)12-22(18)25/h5-10,12-13H,4,11,14H2,1-3H3
InChIKeyWWNDGICUULFWQK-UHFFFAOYSA-N
XLogP4.26
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one?
The IUPAC name of 5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one (CID 126703997) is 5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one.
What is the SMILES notation for 5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one?
The canonical SMILES for 5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one is CCn1cc(-c2cc(CS(C)(=O)=O)ccc2Cc2ccc(F)cc2F)cc(C)c1=O.
What is the InChIKey of 5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one?
The InChIKey is WWNDGICUULFWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3S/c1-4-26-13-19(9-15(2)23(26)27)21-10-16(14-30(3,28)29)5-6-17(21)11-18-7-8-20(24)12-22(18)25/h5-10,12-13H,4,11,14H2,1-3H3.
What are the key properties of 5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one?
5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one has a molecular weight of 431.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2,4-difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one is sourced from PubChem (CID 126703997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).