2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid

C22H20FNO7S2 — CID 46899250

IUPAC2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2OCC(=O)O)c1
InChIInChI=1S/C22H20FNO7S2/c1-32(27,28)19-4-2-3-16(12-19)20-11-15(5-10-21(20)31-14-22(25)26)13-24-33(29,30)18-8-6-17(23)7-9-18/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyGCAQSRZRRGHTSW-UHFFFAOYSA-N
MW493.53 g/mol
LogP2.84
Rot. Bonds9

About 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid

2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid (PubChem CID 46899250) has the molecular formula C22H20FNO7S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
PubChem CID46899250
Molecular FormulaC22H20FNO7S2
Molecular Weight493.53 g/mol
Exact Mass493.07
IUPAC Name2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
SMILESCS(=O)(=O)c1cccc(-c2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2OCC(=O)O)c1
InChIInChI=1S/C22H20FNO7S2/c1-32(27,28)19-4-2-3-16(12-19)20-11-15(5-10-21(20)31-14-22(25)26)13-24-33(29,30)18-8-6-17(23)7-9-18/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyGCAQSRZRRGHTSW-UHFFFAOYSA-N
XLogP2.84
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid with MolForge

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Related Compounds

tert-butyl 2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetate;2-[2-(3-cyanophenyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]phenoxy]acetic acid
CID 159108796
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281
2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid
CID 67529105
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid
CID 46898937
2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid
CID 2228874
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
CID 67527728
2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 160541132
2-[4-(benzenesulfonamidomethyl)phenoxy]acetic acid
CID 23470953
2-[4-(benzylsulfamoyl)-2-chlorophenoxy]acetic acid
CID 7342391
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid
CID 46898637
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid (CID 46899250) is 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid is CS(=O)(=O)c1cccc(-c2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid?
The InChIKey is GCAQSRZRRGHTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO7S2/c1-32(27,28)19-4-2-3-16(12-19)20-11-15(5-10-21(20)31-14-22(25)26)13-24-33(29,30)18-8-6-17(23)7-9-18/h2-12,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid?
2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid has a molecular weight of 493.53 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid is sourced from PubChem (CID 46899250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).