[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate

C24H21F3N2O6S — CID 2388120

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate
SMILESCCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21F3N2O6S/c1-2-29(36(32,33)18-6-4-3-5-7-18)16-8-10-17(11-9-16)34-15-22(31)35-14-21(30)28-20-13-12-19(25)23(26)24(20)27/h3-13H,2,14-15H2,1H3,(H,28,30)
InChIKeyOMCLFWDUTVJJEY-UHFFFAOYSA-N
MW522.50 g/mol
LogP3.88
Rot. Bonds10

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate (PubChem CID 2388120) has the molecular formula C24H21F3N2O6S and a molecular weight of 522.50 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate
PubChem CID2388120
Molecular FormulaC24H21F3N2O6S
Molecular Weight522.50 g/mol
Exact Mass522.11
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate
SMILESCCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21F3N2O6S/c1-2-29(36(32,33)18-6-4-3-5-7-18)16-8-10-17(11-9-16)34-15-22(31)35-14-21(30)28-20-13-12-19(25)23(26)24(20)27/h3-13H,2,14-15H2,1H3,(H,28,30)
InChIKeyOMCLFWDUTVJJEY-UHFFFAOYSA-N
XLogP3.88
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23877777
4-[ethyl(phenyl)sulfamoyl]-N-(2,3,4-trifluorophenyl)benzamide
CID 4797097
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(2-phenylsulfanylphenyl)acetamide
CID 17247177
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
CID 92649142
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide
CID 17247131
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(3-chlorophenyl)acetamide
CID 17247126
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587626
2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-phenylacetamide
CID 17247287
N-(4-bromo-2-fluorophenyl)-2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 92649274
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(4-propan-2-ylphenyl)acetamide
CID 17247121
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(3-methylsulfanylphenyl)acetamide
CID 92649173
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 92649203

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate (CID 2388120) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate is CCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate?
The InChIKey is OMCLFWDUTVJJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O6S/c1-2-29(36(32,33)18-6-4-3-5-7-18)16-8-10-17(11-9-16)34-15-22(31)35-14-21(30)28-20-13-12-19(25)23(26)24(20)27/h3-13H,2,14-15H2,1H3,(H,28,30).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate has a molecular weight of 522.50 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate is sourced from PubChem (CID 2388120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).