N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide

C22H19F5N2O5S — CID 163214156

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

N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide (PubChem CID 163214156) 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-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide
• PubChem CID: 163214156
• Molecular Formula: C22H19F5N2O5S
• Molecular Weight: 518.46 g/mol
• Exact Mass: 518.09
• IUPAC Name: N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)[n+]([O-])c(OCC(F)(F)F)c2)c1
• InChI: InChI=1S/C22H19F5N2O5S/c1-3-35(31,32)28-16-5-7-19(34-20-6-4-15(23)10-18(20)24)17(11-16)14-8-13(2)29(30)21(9-14)33-12-22(25,26)27/h4-11,28H,3,12H2,1-2H3
• InChIKey: WTSZVYWJQPUELE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide (CID 163214156) is N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)[n+]([O-])c(OCC(F)(F)F)c2)c1.

What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide?

The InChIKey is WTSZVYWJQPUELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O5S/c1-3-35(31,32)28-16-5-7-19(34-20-6-4-15(23)10-18(20)24)17(11-16)14-8-13(2)29(30)21(9-14)33-12-22(25,26)27/h4-11,28H,3,12H2,1-2H3.

What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide?

N-[4-(2,4-difluorophenoxy)-3-[2-methyl-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide has a molecular weight of 518.46 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 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-1-oxido-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-4-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 163214156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).