5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one

C23H21ClFNO4S — CID 66668499

IUPAC5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)c1ccc(C(CC(=O)c2ccc(=O)n(C)c2)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C23H21ClFNO4S/c1-3-31(29,30)18-8-4-15(5-9-18)20(19-10-7-17(24)12-21(19)25)13-22(27)16-6-11-23(28)26(2)14-16/h4-12,14,20H,3,13H2,1-2H3
InChIKeyCSTINHRAPWUWQN-UHFFFAOYSA-N
MW461.94 g/mol
LogP4.38
Rot. Bonds7

About 5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one

5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one (PubChem CID 66668499) has the molecular formula C23H21ClFNO4S and a molecular weight of 461.94 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one
PubChem CID66668499
Molecular FormulaC23H21ClFNO4S
Molecular Weight461.94 g/mol
Exact Mass461.09
IUPAC Name5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)c1ccc(C(CC(=O)c2ccc(=O)n(C)c2)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C23H21ClFNO4S/c1-3-31(29,30)18-8-4-15(5-9-18)20(19-10-7-17(24)12-21(19)25)13-22(27)16-6-11-23(28)26(2)14-16/h4-12,14,20H,3,13H2,1-2H3
InChIKeyCSTINHRAPWUWQN-UHFFFAOYSA-N
XLogP4.38
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one (CID 66668499) is 5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one is CCS(=O)(=O)c1ccc(C(CC(=O)c2ccc(=O)n(C)c2)c2ccc(Cl)cc2F)cc1.
What is the InChIKey of 5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one?
The InChIKey is CSTINHRAPWUWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4S/c1-3-31(29,30)18-8-4-15(5-9-18)20(19-10-7-17(24)12-21(19)25)13-22(27)16-6-11-23(28)26(2)14-16/h4-12,14,20H,3,13H2,1-2H3.
What are the key properties of 5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one?
5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one has a molecular weight of 461.94 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 66668499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).