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

C22H20ClFN2O4S — CID 123204674

IUPAC5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
SMILESCn1cc(C(CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)N=O)ccc1=O
InChIInChI=1S/C22H20ClFN2O4S/c1-26-13-15(6-9-22(26)27)21(25-28)12-19(18-8-7-16(23)11-20(18)24)14-4-3-5-17(10-14)31(2,29)30/h3-11,13,19,21H,12H2,1-2H3
InChIKeyZDJNPJYMYBSJLT-UHFFFAOYSA-N
MW462.93 g/mol
LogP4.61
Rot. Bonds7

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

5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one (PubChem CID 123204674) has the molecular formula C22H20ClFN2O4S and a molecular weight of 462.93 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
PubChem CID123204674
Molecular FormulaC22H20ClFN2O4S
Molecular Weight462.93 g/mol
Exact Mass462.08
IUPAC Name5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
SMILESCn1cc(C(CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)N=O)ccc1=O
InChIInChI=1S/C22H20ClFN2O4S/c1-26-13-15(6-9-22(26)27)21(25-28)12-19(18-8-7-16(23)11-20(18)24)14-4-3-5-17(10-14)31(2,29)30/h3-11,13,19,21H,12H2,1-2H3
InChIKeyZDJNPJYMYBSJLT-UHFFFAOYSA-N
XLogP4.61
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one (CID 123204674) is 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one is Cn1cc(C(CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)N=O)ccc1=O.
What is the InChIKey of 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The InChIKey is ZDJNPJYMYBSJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S/c1-26-13-15(6-9-22(26)27)21(25-28)12-19(18-8-7-16(23)11-20(18)24)14-4-3-5-17(10-14)31(2,29)30/h3-11,13,19,21H,12H2,1-2H3.
What are the key properties of 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one has a molecular weight of 462.93 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one is sourced from PubChem (CID 123204674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).