2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid

C22H15ClF3N3O5S — CID 59410237

IUPAC2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C22H15ClF3N3O5S/c1-29(14-5-3-2-4-6-14)35(32,33)19-8-15(17(23)9-18(19)34-12-21(30)31)16-11-28-20(22(24,25)26)7-13(16)10-27/h2-9,11H,12H2,1H3,(H,30,31)
InChIKeyDNGDUOZTLMYUMO-UHFFFAOYSA-N
MW525.89 g/mol
LogP4.58
Rot. Bonds7

About 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid

2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid (PubChem CID 59410237) has the molecular formula C22H15ClF3N3O5S and a molecular weight of 525.89 g/mol. Its IUPAC name is 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid
PubChem CID59410237
Molecular FormulaC22H15ClF3N3O5S
Molecular Weight525.89 g/mol
Exact Mass525.04
IUPAC Name2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C22H15ClF3N3O5S/c1-29(14-5-3-2-4-6-14)35(32,33)19-8-15(17(23)9-18(19)34-12-21(30)31)16-11-28-20(22(24,25)26)7-13(16)10-27/h2-9,11H,12H2,1H3,(H,30,31)
InChIKeyDNGDUOZTLMYUMO-UHFFFAOYSA-N
XLogP4.58
TPSA120.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.89
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid (CID 59410237) is 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid is CN(c1ccccc1)S(=O)(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCC(=O)O.
What is the InChIKey of 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid?
The InChIKey is DNGDUOZTLMYUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O5S/c1-29(14-5-3-2-4-6-14)35(32,33)19-8-15(17(23)9-18(19)34-12-21(30)31)16-11-28-20(22(24,25)26)7-13(16)10-27/h2-9,11H,12H2,1H3,(H,30,31).
What are the key properties of 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid?
2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid has a molecular weight of 525.89 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid is sourced from PubChem (CID 59410237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).