N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide

C22H19F5N2O5S — CID 118024919

IUPACN-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(OCC(F)(F)F)c(=O)[nH]c2C)c1
InChIInChI=1S/C22H19F5N2O5S/c1-3-35(31,32)29-14-5-7-18(34-19-6-4-13(23)8-17(19)24)16(9-14)15-10-20(21(30)28-12(15)2)33-11-22(25,26)27/h4-10,29H,3,11H2,1-2H3,(H,28,30)
InChIKeyZBAHFBRPPQPMMN-UHFFFAOYSA-N
MW518.46 g/mol
LogP5.12
Rot. Bonds8

About N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide (PubChem CID 118024919) has the molecular formula C22H19F5N2O5S and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide
PubChem CID118024919
Molecular FormulaC22H19F5N2O5S
Molecular Weight518.46 g/mol
Exact Mass518.09
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(OCC(F)(F)F)c(=O)[nH]c2C)c1
InChIInChI=1S/C22H19F5N2O5S/c1-3-35(31,32)29-14-5-7-18(34-19-6-4-13(23)8-17(19)24)16(9-14)15-10-20(21(30)28-12(15)2)33-11-22(25,26)27/h4-10,29H,3,11H2,1-2H3,(H,28,30)
InChIKeyZBAHFBRPPQPMMN-UHFFFAOYSA-N
XLogP5.12
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
CID 118024917
N-[4-(2,4-difluorophenoxy)-3-(4-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
CID 118025004
N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide
CID 163214156
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
CID 86270530
N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 175720317
3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 90416278
N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide
CID 90019077
N-[4-(2,4-difluorophenoxy)-3-(1-hydroxy-2-methyl-6-methylimino-4-pyridinyl)phenyl]ethanesulfonamide
CID 163214150
N-[4-(2,4-difluorophenoxy)-3-(2-methoxy-6-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 163214157
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
CID 134516421
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-[1,3]oxazolo[5,4-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 118028184

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide (CID 118024919) is N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(OCC(F)(F)F)c(=O)[nH]c2C)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide?
The InChIKey is ZBAHFBRPPQPMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O5S/c1-3-35(31,32)29-14-5-7-18(34-19-6-4-13(23)8-17(19)24)16(9-14)15-10-20(21(30)28-12(15)2)33-11-22(25,26)27/h4-10,29H,3,11H2,1-2H3,(H,28,30).
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide has a molecular weight of 518.46 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 118024919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).