2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid

C23H18F2N2O6S — CID 46898937

IUPAC2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(OCC(=O)O)c(-c3cc(F)cc(C#N)c3)c2)cc1F
InChIInChI=1S/C23H18F2N2O6S/c1-32-22-5-3-18(10-20(22)25)34(30,31)27-12-14-2-4-21(33-13-23(28)29)19(8-14)16-6-15(11-26)7-17(24)9-16/h2-10,27H,12-13H2,1H3,(H,28,29)
InChIKeyKQUWQJJMGZVENQ-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.45
Rot. Bonds9

About 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid

2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid (PubChem CID 46898937) has the molecular formula C23H18F2N2O6S and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid
PubChem CID46898937
Molecular FormulaC23H18F2N2O6S
Molecular Weight488.47 g/mol
Exact Mass488.09
IUPAC Name2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(OCC(=O)O)c(-c3cc(F)cc(C#N)c3)c2)cc1F
InChIInChI=1S/C23H18F2N2O6S/c1-32-22-5-3-18(10-20(22)25)34(30,31)27-12-14-2-4-21(33-13-23(28)29)19(8-14)16-6-15(11-26)7-17(24)9-16/h2-10,27H,12-13H2,1H3,(H,28,29)
InChIKeyKQUWQJJMGZVENQ-UHFFFAOYSA-N
XLogP3.45
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898178
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-[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
3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597
5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
CID 139733693
N-[(4-aminophenyl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 43604563
(3-fluoro-4-methoxyphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679394
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 110780034
2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid
CID 67529105
3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 28534651
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-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid (CID 46898937) is 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid is COc1ccc(S(=O)(=O)NCc2ccc(OCC(=O)O)c(-c3cc(F)cc(C#N)c3)c2)cc1F.
What is the InChIKey of 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid?
The InChIKey is KQUWQJJMGZVENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O6S/c1-32-22-5-3-18(10-20(22)25)34(30,31)27-12-14-2-4-21(33-13-23(28)29)19(8-14)16-6-15(11-26)7-17(24)9-16/h2-10,27H,12-13H2,1H3,(H,28,29).
What are the key properties of 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid?
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid has a molecular weight of 488.47 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 46898937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).