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

C23H22FNO7S2 — CID 67528281

IUPAC2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2cccc(S(C)(=O)=O)c2)c1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H22FNO7S2/c1-25(34(30,31)20-8-4-6-18(24)13-20)14-16-9-10-22(32-15-23(26)27)21(11-16)17-5-3-7-19(12-17)33(2,28)29/h3-13H,14-15H2,1-2H3,(H,26,27)
InChIKeyFULZWOVSGIYHHY-UHFFFAOYSA-N
MW507.56 g/mol
LogP3.18
Rot. Bonds9

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

2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid (PubChem CID 67528281) has the molecular formula C23H22FNO7S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
PubChem CID67528281
Molecular FormulaC23H22FNO7S2
Molecular Weight507.56 g/mol
Exact Mass507.08
IUPAC Name2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2cccc(S(C)(=O)=O)c2)c1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H22FNO7S2/c1-25(34(30,31)20-8-4-6-18(24)13-20)14-16-9-10-22(32-15-23(26)27)21(11-16)17-5-3-7-19(12-17)33(2,28)29/h3-13H,14-15H2,1-2H3,(H,26,27)
InChIKeyFULZWOVSGIYHHY-UHFFFAOYSA-N
XLogP3.18
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
CID 67527728
2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46899076
2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 46899250
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-(1H-indol-6-yl)phenoxy]acetic acid
CID 46898637
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
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898789
N-[(3-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534239
2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025870

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid (CID 67528281) is 2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid is CN(Cc1ccc(OCC(=O)O)c(-c2cccc(S(C)(=O)=O)c2)c1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid?
The InChIKey is FULZWOVSGIYHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO7S2/c1-25(34(30,31)20-8-4-6-18(24)13-20)14-16-9-10-22(32-15-23(26)27)21(11-16)17-5-3-7-19(12-17)33(2,28)29/h3-13H,14-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid?
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid has a molecular weight of 507.56 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid is sourced from PubChem (CID 67528281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).