2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid

C23H21F3N2O6S — CID 89025827

IUPAC2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cc(-c3cc(N)cc(F)c3)c(OCC(=O)O)cc2F)cc1F
InChIInChI=1S/C23H21F3N2O6S/c1-28(35(31,32)17-3-4-21(33-2)20(26)9-17)11-14-7-18(13-5-15(24)8-16(27)6-13)22(10-19(14)25)34-12-23(29)30/h3-10H,11-12,27H2,1-2H3,(H,29,30)
InChIKeyZQMZJBOQSAGKNI-UHFFFAOYSA-N
MW510.49 g/mol
LogP3.65
Rot. Bonds9

About 2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid

2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (PubChem CID 89025827) has the molecular formula C23H21F3N2O6S and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
PubChem CID89025827
Molecular FormulaC23H21F3N2O6S
Molecular Weight510.49 g/mol
Exact Mass510.11
IUPAC Name2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cc(-c3cc(N)cc(F)c3)c(OCC(=O)O)cc2F)cc1F
InChIInChI=1S/C23H21F3N2O6S/c1-28(35(31,32)17-3-4-21(33-2)20(26)9-17)11-14-7-18(13-5-15(24)8-16(27)6-13)22(10-19(14)25)34-12-23(29)30/h3-10H,11-12,27H2,1-2H3,(H,29,30)
InChIKeyZQMZJBOQSAGKNI-UHFFFAOYSA-N
XLogP3.65
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46899076
2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025870
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898178
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid
CID 46898937
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
CID 67527728
2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid
CID 82049845
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-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid
CID 79262278
N-[(2,4-difluorophenyl)methyl]-3,4-difluoro-N-methylbenzenesulfonamide
CID 31818139

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (CID 89025827) is 2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is COc1ccc(S(=O)(=O)N(C)Cc2cc(-c3cc(N)cc(F)c3)c(OCC(=O)O)cc2F)cc1F.
What is the InChIKey of 2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is ZQMZJBOQSAGKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O6S/c1-28(35(31,32)17-3-4-21(33-2)20(26)9-17)11-14-7-18(13-5-15(24)8-16(27)6-13)22(10-19(14)25)34-12-23(29)30/h3-10H,11-12,27H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 510.49 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 89025827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).