2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid

C23H17F3N2O5S — CID 46898178

IUPAC2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2cc(F)cc(C#N)c2)c1)S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C23H17F3N2O5S/c1-28(34(31,32)20-9-18(25)8-19(26)10-20)12-14-2-3-22(33-13-23(29)30)21(6-14)16-4-15(11-27)5-17(24)7-16/h2-10H,12-13H2,1H3,(H,29,30)
InChIKeyXKXGDVBHUKHPFE-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.93
Rot. Bonds8

About 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid

2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (PubChem CID 46898178) has the molecular formula C23H17F3N2O5S and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
PubChem CID46898178
Molecular FormulaC23H17F3N2O5S
Molecular Weight490.46 g/mol
Exact Mass490.08
IUPAC Name2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2cc(F)cc(C#N)c2)c1)S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C23H17F3N2O5S/c1-28(34(31,32)20-9-18(25)8-19(26)10-20)12-14-2-3-22(33-13-23(29)30)21(6-14)16-4-15(11-27)5-17(24)7-16/h2-10H,12-13H2,1H3,(H,29,30)
InChIKeyXKXGDVBHUKHPFE-UHFFFAOYSA-N
XLogP3.93
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid
CID 46898937
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
CID 67527728
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-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898789
2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025827
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
4-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 24679084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (CID 46898178) is 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is CN(Cc1ccc(OCC(=O)O)c(-c2cc(F)cc(C#N)c2)c1)S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is XKXGDVBHUKHPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O5S/c1-28(34(31,32)20-9-18(25)8-19(26)10-20)12-14-2-3-22(33-13-23(29)30)21(6-14)16-4-15(11-27)5-17(24)7-16/h2-10H,12-13H2,1H3,(H,29,30).
What are the key properties of 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 490.46 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 46898178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).