2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid

C22H20F2N2O5S — CID 89025866

IUPAC2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2cccc(N)c2)c1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O5S/c1-26(32(29,30)17-6-7-19(23)20(24)11-17)12-14-5-8-21(31-13-22(27)28)18(9-14)15-3-2-4-16(25)10-15/h2-11H,12-13,25H2,1H3,(H,27,28)
InChIKeyYKEHSIBUSRZXFD-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.50
Rot. Bonds8

About 2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid

2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (PubChem CID 89025866) has the molecular formula C22H20F2N2O5S and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
PubChem CID89025866
Molecular FormulaC22H20F2N2O5S
Molecular Weight462.47 g/mol
Exact Mass462.11
IUPAC Name2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2cccc(N)c2)c1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O5S/c1-26(32(29,30)17-6-7-19(23)20(24)11-17)12-14-5-8-21(31-13-22(27)28)18(9-14)15-3-2-4-16(25)10-15/h2-11H,12-13,25H2,1H3,(H,27,28)
InChIKeyYKEHSIBUSRZXFD-UHFFFAOYSA-N
XLogP3.50
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025870
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-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
CID 67527728
2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025827
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid
CID 46898637
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898178
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid
CID 46898400
2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 67527773
3-amino-N-[(4-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105923
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898789

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (CID 89025866) is 2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is CN(Cc1ccc(OCC(=O)O)c(-c2cccc(N)c2)c1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is YKEHSIBUSRZXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O5S/c1-26(32(29,30)17-6-7-19(23)20(24)11-17)12-14-5-8-21(31-13-22(27)28)18(9-14)15-3-2-4-16(25)10-15/h2-11H,12-13,25H2,1H3,(H,27,28).
What are the key properties of 2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 462.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 89025866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).