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

C24H19F3N2O6S — CID 18456954

IUPAC2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid
SMILESCOc1ccc(C#N)cc1S(=O)(=O)NCCc1ccc(-c2cc(F)c(F)c(F)c2)cc1OCC(=O)O
InChIInChI=1S/C24H19F3N2O6S/c1-34-20-5-2-14(12-28)8-22(20)36(32,33)29-7-6-15-3-4-16(11-21(15)35-13-23(30)31)17-9-18(25)24(27)19(26)10-17/h2-5,8-11,29H,6-7,13H2,1H3,(H,30,31)
InChIKeyICUKJKNPDTWUOF-UHFFFAOYSA-N
MW520.49 g/mol
LogP3.64
Rot. Bonds10

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

2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid (PubChem CID 18456954) has the molecular formula C24H19F3N2O6S and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid
PubChem CID18456954
Molecular FormulaC24H19F3N2O6S
Molecular Weight520.49 g/mol
Exact Mass520.09
IUPAC Name2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid
SMILESCOc1ccc(C#N)cc1S(=O)(=O)NCCc1ccc(-c2cc(F)c(F)c(F)c2)cc1OCC(=O)O
InChIInChI=1S/C24H19F3N2O6S/c1-34-20-5-2-14(12-28)8-22(20)36(32,33)29-7-6-15-3-4-16(11-21(15)35-13-23(30)31)17-9-18(25)24(27)19(26)10-17/h2-5,8-11,29H,6-7,13H2,1H3,(H,30,31)
InChIKeyICUKJKNPDTWUOF-UHFFFAOYSA-N
XLogP3.64
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
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-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid (CID 18456954) is 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid is COc1ccc(C#N)cc1S(=O)(=O)NCCc1ccc(-c2cc(F)c(F)c(F)c2)cc1OCC(=O)O.
What is the InChIKey of 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?
The InChIKey is ICUKJKNPDTWUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O6S/c1-34-20-5-2-14(12-28)8-22(20)36(32,33)29-7-6-15-3-4-16(11-21(15)35-13-23(30)31)17-9-18(25)24(27)19(26)10-17/h2-5,8-11,29H,6-7,13H2,1H3,(H,30,31).
What are the key properties of 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid?
2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid has a molecular weight of 520.49 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5-cyano-2-methoxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid is sourced from PubChem (CID 18456954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).