3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one

C24H22FNO3S — CID 160755984

IUPAC3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one
SMILESC#CS(=O)(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cc(CC)c(=O)n(C)c1
InChIInChI=1S/C24H22FNO3S/c1-4-18-14-21(15-26(3)24(18)27)23-19(13-17-9-11-22(25)12-10-17)7-6-8-20(23)16-30(28,29)5-2/h2,6-12,14-15H,4,13,16H2,1,3H3
InChIKeyRXLBERPKAJCMFR-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.85
Rot. Bonds6

About 3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one

3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one (PubChem CID 160755984) has the molecular formula C24H22FNO3S and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one
PubChem CID160755984
Molecular FormulaC24H22FNO3S
Molecular Weight423.51 g/mol
Exact Mass423.13
IUPAC Name3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one
SMILESC#CS(=O)(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cc(CC)c(=O)n(C)c1
InChIInChI=1S/C24H22FNO3S/c1-4-18-14-21(15-26(3)24(18)27)23-19(13-17-9-11-22(25)12-10-17)7-6-8-20(23)16-30(28,29)5-2/h2,6-12,14-15H,4,13,16H2,1,3H3
InChIKeyRXLBERPKAJCMFR-UHFFFAOYSA-N
XLogP3.85
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2,5-Dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one
CID 56814514
5-[2-[(2,4-Difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one
CID 126703997
5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one
CID 134514553
5-[5-(Ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one
CID 139493492
5-[2-[(2,4-Difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-3-ethyl-1-methylpyridin-2-one
CID 146999329
6-Fluoro-2-methyl-4-[3-(methylsulfonylmethyl)phenyl]isoquinolin-1-one
CID 148223530
4-[2-(Ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one
CID 159030164
5-[5-(Ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-4-fluoro-1-methylpyridin-2-one
CID 159484492
3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one
CID 159589463
4-[2-[(2,4-Difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-2-methylisoquinolin-1-one
CID 159908602
5-[2-(Ethenylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-3-ethyl-1-methylpyridin-2-one
CID 161266314
5-[5-(Ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-(3-methylbutan-2-yl)pyridin-2-one
CID 173824394

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one (CID 160755984) is 3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one is C#CS(=O)(=O)Cc1cccc(Cc2ccc(F)cc2)c1-c1cc(CC)c(=O)n(C)c1.
What is the InChIKey of 3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one?
The InChIKey is RXLBERPKAJCMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO3S/c1-4-18-14-21(15-26(3)24(18)27)23-19(13-17-9-11-22(25)12-10-17)7-6-8-20(23)16-30(28,29)5-2/h2,6-12,14-15H,4,13,16H2,1,3H3.
What are the key properties of 3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one?
3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one has a molecular weight of 423.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 160755984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).