[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

C22H16ClF3N2O5S — CID 2358425

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C22H16ClF3N2O5S/c1-28(15-5-2-13(24)3-6-15)34(31,32)16-7-8-18(23)17(11-16)22(30)33-12-21(29)27-20-9-4-14(25)10-19(20)26/h2-11H,12H2,1H3,(H,27,29)
InChIKeyQFODJEWQBAOLJW-UHFFFAOYSA-N
MW512.89 g/mol
LogP4.38
Rot. Bonds7

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (PubChem CID 2358425) has the molecular formula C22H16ClF3N2O5S and a molecular weight of 512.89 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
PubChem CID2358425
Molecular FormulaC22H16ClF3N2O5S
Molecular Weight512.89 g/mol
Exact Mass512.04
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C22H16ClF3N2O5S/c1-28(15-5-2-13(24)3-6-15)34(31,32)16-7-8-18(23)17(11-16)22(30)33-12-21(29)27-20-9-4-14(25)10-19(20)26/h2-11H,12H2,1H3,(H,27,29)
InChIKeyQFODJEWQBAOLJW-UHFFFAOYSA-N
XLogP4.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.89
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (CID 2358425) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is QFODJEWQBAOLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O5S/c1-28(15-5-2-13(24)3-6-15)34(31,32)16-7-8-18(23)17(11-16)22(30)33-12-21(29)27-20-9-4-14(25)10-19(20)26/h2-11H,12H2,1H3,(H,27,29).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 512.89 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2358425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).