N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide

C20H18F2N2O4S — CID 175720317

IUPACN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc[n+]([O-])c(C)c2)c1
InChIInChI=1S/C20H18F2N2O4S/c1-3-29(26,27)23-16-5-7-19(28-20-6-4-15(21)11-18(20)22)17(12-16)14-8-9-24(25)13(2)10-14/h4-12,23H,3H2,1-2H3
InChIKeyZZIGEHUXXAAKNK-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.13
Rot. Bonds6

About N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide (PubChem CID 175720317) has the molecular formula C20H18F2N2O4S and a molecular weight of 420.44 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
PubChem CID175720317
Molecular FormulaC20H18F2N2O4S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc[n+]([O-])c(C)c2)c1
InChIInChI=1S/C20H18F2N2O4S/c1-3-29(26,27)23-16-5-7-19(28-20-6-4-15(21)11-18(20)22)17(12-16)14-8-9-24(25)13(2)10-14/h4-12,23H,3H2,1-2H3
InChIKeyZZIGEHUXXAAKNK-UHFFFAOYSA-N
XLogP4.13
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

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-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide
CID 163214156
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide
CID 134516559
N-[4-(2,4-difluorophenoxy)-3-(1-hydroxy-2-methyl-6-methylimino-4-pyridinyl)phenyl]ethanesulfonamide
CID 163214150
N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
CID 155679987
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
N-[4-(2,4-difluorophenoxy)-3-[8-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
CID 134516413
N-[3-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 175219554
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-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
CID 118024917
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide (CID 175720317) is N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc[n+]([O-])c(C)c2)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide?
The InChIKey is ZZIGEHUXXAAKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4S/c1-3-29(26,27)23-16-5-7-19(28-20-6-4-15(21)11-18(20)22)17(12-16)14-8-9-24(25)13(2)10-14/h4-12,23H,3H2,1-2H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide has a molecular weight of 420.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 175720317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).