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

C22H18F2N2O4S — CID 118024917

IUPACN-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
SMILESC#Cc1cc(-c2cc(NS(=O)(=O)CC)ccc2Oc2ccc(F)cc2F)c(C)[nH]c1=O
InChIInChI=1S/C22H18F2N2O4S/c1-4-14-10-17(13(3)25-22(14)27)18-12-16(26-31(28,29)5-2)7-9-20(18)30-21-8-6-15(23)11-19(21)24/h1,6-12,26H,5H2,2-3H3,(H,25,27)
InChIKeyXLWHSNRWCCXIFW-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.16
Rot. Bonds6

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

N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide (PubChem CID 118024917) has the molecular formula C22H18F2N2O4S and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
PubChem CID118024917
Molecular FormulaC22H18F2N2O4S
Molecular Weight444.46 g/mol
Exact Mass444.10
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
SMILESC#Cc1cc(-c2cc(NS(=O)(=O)CC)ccc2Oc2ccc(F)cc2F)c(C)[nH]c1=O
InChIInChI=1S/C22H18F2N2O4S/c1-4-14-10-17(13(3)25-22(14)27)18-12-16(26-31(28,29)5-2)7-9-20(18)30-21-8-6-15(23)11-19(21)24/h1,6-12,26H,5H2,2-3H3,(H,25,27)
InChIKeyXLWHSNRWCCXIFW-UHFFFAOYSA-N
XLogP4.16
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide
CID 118024919
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-(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-(1-hydroxy-2-methyl-6-methylimino-4-pyridinyl)phenyl]ethanesulfonamide
CID 163214150
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-methoxy-6-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 163214157
N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 137277717
N-[3-[5-amino-4-(ethyliminomethyl)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 134512499
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-[4-(furan-2-yl)-1-methyl-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
CID 72551225

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide (CID 118024917) is N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide is C#Cc1cc(-c2cc(NS(=O)(=O)CC)ccc2Oc2ccc(F)cc2F)c(C)[nH]c1=O.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide?
The InChIKey is XLWHSNRWCCXIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4S/c1-4-14-10-17(13(3)25-22(14)27)18-12-16(26-31(28,29)5-2)7-9-20(18)30-21-8-6-15(23)11-19(21)24/h1,6-12,26H,5H2,2-3H3,(H,25,27).
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide has a molecular weight of 444.46 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 118024917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).