2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid

C24H19F3N2O5S — CID 46898334

IUPAC2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2cccc(C#N)c2)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N2O5S/c1-29(35(32,33)20-7-3-6-19(12-20)24(25,26)27)14-17-8-9-22(34-15-23(30)31)21(11-17)18-5-2-4-16(10-18)13-28/h2-12H,14-15H2,1H3,(H,30,31)
InChIKeyFCXKXZYNNOJZKJ-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.53
Rot. Bonds8

About 2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid

2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid (PubChem CID 46898334) has the molecular formula C24H19F3N2O5S and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid
PubChem CID46898334
Molecular FormulaC24H19F3N2O5S
Molecular Weight504.49 g/mol
Exact Mass504.10
IUPAC Name2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2cccc(C#N)c2)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N2O5S/c1-29(35(32,33)20-7-3-6-19(12-20)24(25,26)27)14-17-8-9-22(34-15-23(30)31)21(11-17)18-5-2-4-16(10-18)13-28/h2-12H,14-15H2,1H3,(H,30,31)
InChIKeyFCXKXZYNNOJZKJ-UHFFFAOYSA-N
XLogP4.53
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid (CID 46898334) is 2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid is CN(Cc1ccc(OCC(=O)O)c(-c2cccc(C#N)c2)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid?
The InChIKey is FCXKXZYNNOJZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O5S/c1-29(35(32,33)20-7-3-6-19(12-20)24(25,26)27)14-17-8-9-22(34-15-23(30)31)21(11-17)18-5-2-4-16(10-18)13-28/h2-12H,14-15H2,1H3,(H,30,31).
What are the key properties of 2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid?
2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid has a molecular weight of 504.49 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanophenyl)-4-[[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 46898334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).