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

C22H19ClFNO4S — CID 66668206

IUPAC5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one
SMILESCn1cc(C(=O)CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)ccc1=O
InChIInChI=1S/C22H19ClFNO4S/c1-25-13-15(6-9-22(25)27)21(26)12-19(18-8-7-16(23)11-20(18)24)14-4-3-5-17(10-14)30(2,28)29/h3-11,13,19H,12H2,1-2H3
InChIKeyIRXOCTPOSXJQPI-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.99
Rot. Bonds6

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

5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one (PubChem CID 66668206) has the molecular formula C22H19ClFNO4S and a molecular weight of 447.92 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one
PubChem CID66668206
Molecular FormulaC22H19ClFNO4S
Molecular Weight447.92 g/mol
Exact Mass447.07
IUPAC Name5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one
SMILESCn1cc(C(=O)CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)ccc1=O
InChIInChI=1S/C22H19ClFNO4S/c1-25-13-15(6-9-22(25)27)21(26)12-19(18-8-7-16(23)11-20(18)24)14-4-3-5-17(10-14)30(2,28)29/h3-11,13,19H,12H2,1-2H3
InChIKeyIRXOCTPOSXJQPI-UHFFFAOYSA-N
XLogP3.99
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.99
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-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one (CID 66668206) is 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one is Cn1cc(C(=O)CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)ccc1=O.
What is the InChIKey of 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one?
The InChIKey is IRXOCTPOSXJQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO4S/c1-25-13-15(6-9-22(25)27)21(26)12-19(18-8-7-16(23)11-20(18)24)14-4-3-5-17(10-14)30(2,28)29/h3-11,13,19H,12H2,1-2H3.
What are the key properties of 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one?
5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one has a molecular weight of 447.92 g/mol, XLogP of 3.99, 6 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-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 66668206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).