5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one

C22H20F2N2O4S — CID 123506454

IUPAC5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
SMILESCn1cc(C(CC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)N=O)ccc1=O
InChIInChI=1S/C22H20F2N2O4S/c1-26-13-15(5-8-22(26)27)21(25-28)12-20(16-9-17(23)11-18(24)10-16)14-3-6-19(7-4-14)31(2,29)30/h3-11,13,20-21H,12H2,1-2H3
InChIKeyZZUOAWKRHQSLNF-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.10
Rot. Bonds7

About 5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one

5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one (PubChem CID 123506454) has the molecular formula C22H20F2N2O4S and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
PubChem CID123506454
Molecular FormulaC22H20F2N2O4S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
SMILESCn1cc(C(CC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)N=O)ccc1=O
InChIInChI=1S/C22H20F2N2O4S/c1-26-13-15(5-8-22(26)27)21(25-28)12-20(16-9-17(23)11-18(24)10-16)14-3-6-19(7-4-14)31(2,29)30/h3-11,13,20-21H,12H2,1-2H3
InChIKeyZZUOAWKRHQSLNF-UHFFFAOYSA-N
XLogP4.10
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one (CID 123506454) is 5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one is Cn1cc(C(CC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)N=O)ccc1=O.
What is the InChIKey of 5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The InChIKey is ZZUOAWKRHQSLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S/c1-26-13-15(5-8-22(26)27)21(25-28)12-20(16-9-17(23)11-18(24)10-16)14-3-6-19(7-4-14)31(2,29)30/h3-11,13,20-21H,12H2,1-2H3.
What are the key properties of 5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one has a molecular weight of 446.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one is sourced from PubChem (CID 123506454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).