[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate

C21H14ClF3N2O6S — CID 2358300

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H14ClF3N2O6S/c22-13-3-1-2-4-15(13)27-34(31,32)11-5-8-17(28)12(9-11)21(30)33-10-18(29)26-16-7-6-14(23)19(24)20(16)25/h1-9,27-28H,10H2,(H,26,29)
InChIKeyOFDOVDIEOQXMSN-UHFFFAOYSA-N
MW514.87 g/mol
LogP4.06
Rot. Bonds7

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate (PubChem CID 2358300) has the molecular formula C21H14ClF3N2O6S and a molecular weight of 514.87 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
PubChem CID2358300
Molecular FormulaC21H14ClF3N2O6S
Molecular Weight514.87 g/mol
Exact Mass514.02
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H14ClF3N2O6S/c22-13-3-1-2-4-15(13)27-34(31,32)11-5-8-17(28)12(9-11)21(30)33-10-18(29)26-16-7-6-14(23)19(24)20(16)25/h1-9,27-28H,10H2,(H,26,29)
InChIKeyOFDOVDIEOQXMSN-UHFFFAOYSA-N
XLogP4.06
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.87
LogP ≤ 54.06
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-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate (CID 2358300) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate is O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
The InChIKey is OFDOVDIEOQXMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O6S/c22-13-3-1-2-4-15(13)27-34(31,32)11-5-8-17(28)12(9-11)21(30)33-10-18(29)26-16-7-6-14(23)19(24)20(16)25/h1-9,27-28H,10H2,(H,26,29).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate has a molecular weight of 514.87 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 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] 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate is sourced from PubChem (CID 2358300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).