N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide

C21H16F6N2O4S — CID 176893714

IUPACN-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide
SMILESCOc1c(Oc2cc(C(F)(F)F)c(F)cc2C2NC(C)=CC(=O)C2=NS(C)=O)ccc(F)c1F
InChIInChI=1S/C21H16F6N2O4S/c1-9-6-14(30)19(29-34(3)31)18(28-9)10-7-13(23)11(21(25,26)27)8-16(10)33-15-5-4-12(22)17(24)20(15)32-2/h4-8,18,28H,1-3H3
InChIKeySNBLGLAARSGBSR-UHFFFAOYSA-N
MW506.42 g/mol
LogP4.78
Rot. Bonds5

About N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide

N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide (PubChem CID 176893714) has the molecular formula C21H16F6N2O4S and a molecular weight of 506.42 g/mol. Its IUPAC name is N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide
PubChem CID176893714
Molecular FormulaC21H16F6N2O4S
Molecular Weight506.42 g/mol
Exact Mass506.07
IUPAC NameN-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide
SMILESCOc1c(Oc2cc(C(F)(F)F)c(F)cc2C2NC(C)=CC(=O)C2=NS(C)=O)ccc(F)c1F
InChIInChI=1S/C21H16F6N2O4S/c1-9-6-14(30)19(29-34(3)31)18(28-9)10-7-13(23)11(21(25,26)27)8-16(10)33-15-5-4-12(22)17(24)20(15)32-2/h4-8,18,28H,1-3H3
InChIKeySNBLGLAARSGBSR-UHFFFAOYSA-N
XLogP4.78
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide?
The IUPAC name of N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide (CID 176893714) is N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide.
What is the SMILES notation for N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide?
The canonical SMILES for N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide is COc1c(Oc2cc(C(F)(F)F)c(F)cc2C2NC(C)=CC(=O)C2=NS(C)=O)ccc(F)c1F.
What is the InChIKey of N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide?
The InChIKey is SNBLGLAARSGBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O4S/c1-9-6-14(30)19(29-34(3)31)18(28-9)10-7-13(23)11(21(25,26)27)8-16(10)33-15-5-4-12(22)17(24)20(15)32-2/h4-8,18,28H,1-3H3.
What are the key properties of N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide?
N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide has a molecular weight of 506.42 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-4-oxo-1,2-dihydropyridin-3-ylidene]methanesulfinamide is sourced from PubChem (CID 176893714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).