2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid

C23H17F3N2O6S — CID 68828290

IUPAC2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid
SMILESN#Cc1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3cc(F)c(F)c(F)c3)cc2OCC(=O)O)c1
InChIInChI=1S/C23H17F3N2O6S/c24-17-8-16(9-18(25)23(17)26)15-3-2-14(20(10-15)34-12-22(30)31)5-6-28-35(32,33)21-7-13(11-27)1-4-19(21)29/h1-4,7-10,28-29H,5-6,12H2,(H,30,31)
InChIKeyZNQPJPFPLLJMLW-UHFFFAOYSA-N
MW506.46 g/mol
LogP3.33
Rot. Bonds9

About 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid

2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid (PubChem CID 68828290) has the molecular formula C23H17F3N2O6S and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid
PubChem CID68828290
Molecular FormulaC23H17F3N2O6S
Molecular Weight506.46 g/mol
Exact Mass506.08
IUPAC Name2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid
SMILESN#Cc1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3cc(F)c(F)c(F)c3)cc2OCC(=O)O)c1
InChIInChI=1S/C23H17F3N2O6S/c24-17-8-16(9-18(25)23(17)26)15-3-2-14(20(10-15)34-12-22(30)31)5-6-28-35(32,33)21-7-13(11-27)1-4-19(21)29/h1-4,7-10,28-29H,5-6,12H2,(H,30,31)
InChIKeyZNQPJPFPLLJMLW-UHFFFAOYSA-N
XLogP3.33
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid (CID 68828290) is 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid is N#Cc1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3cc(F)c(F)c(F)c3)cc2OCC(=O)O)c1.
What is the InChIKey of 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?
The InChIKey is ZNQPJPFPLLJMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O6S/c24-17-8-16(9-18(25)23(17)26)15-3-2-14(20(10-15)34-12-22(30)31)5-6-28-35(32,33)21-7-13(11-27)1-4-19(21)29/h1-4,7-10,28-29H,5-6,12H2,(H,30,31).
What are the key properties of 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?
2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid has a molecular weight of 506.46 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5-cyano-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid is sourced from PubChem (CID 68828290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).