2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid

C21H19FN2O6S — CID 67527728

IUPAC2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2ccc[n+]([O-])c2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O6S/c1-23(31(28,29)18-7-5-17(22)6-8-18)12-15-4-9-20(30-14-21(25)26)19(11-15)16-3-2-10-24(27)13-16/h2-11,13H,12,14H2,1H3,(H,25,26)
InChIKeyYLHGRTODJFHHJG-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.41
Rot. Bonds8

About 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid

2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid (PubChem CID 67527728) has the molecular formula C21H19FN2O6S and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
PubChem CID67527728
Molecular FormulaC21H19FN2O6S
Molecular Weight446.46 g/mol
Exact Mass446.09
IUPAC Name2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2ccc[n+]([O-])c2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O6S/c1-23(31(28,29)18-7-5-17(22)6-8-18)12-15-4-9-20(30-14-21(25)26)19(11-15)16-3-2-10-24(27)13-16/h2-11,13H,12,14H2,1H3,(H,25,26)
InChIKeyYLHGRTODJFHHJG-UHFFFAOYSA-N
XLogP2.41
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid
CID 46898637
2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46899076
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid
CID 46898400
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898789
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898178
4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide
CID 66868532
2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 46899250
2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 67527773
2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025827

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid (CID 67527728) is 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid is CN(Cc1ccc(OCC(=O)O)c(-c2ccc[n+]([O-])c2)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid?
The InChIKey is YLHGRTODJFHHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6S/c1-23(31(28,29)18-7-5-17(22)6-8-18)12-15-4-9-20(30-14-21(25)26)19(11-15)16-3-2-10-24(27)13-16/h2-11,13H,12,14H2,1H3,(H,25,26).
What are the key properties of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid?
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid has a molecular weight of 446.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid is sourced from PubChem (CID 67527728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).