[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate

C22H17ClF2N2O5S — CID 29155226

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C22H17ClF2N2O5S/c1-27(17-6-3-5-15(23)11-17)33(30,31)18-7-2-4-14(10-18)22(29)32-13-21(28)26-20-12-16(24)8-9-19(20)25/h2-12H,13H2,1H3,(H,26,28)
InChIKeyLOEIIOAEDVXYMY-UHFFFAOYSA-N
MW494.90 g/mol
LogP4.24
Rot. Bonds7

About [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate (PubChem CID 29155226) has the molecular formula C22H17ClF2N2O5S and a molecular weight of 494.90 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
PubChem CID29155226
Molecular FormulaC22H17ClF2N2O5S
Molecular Weight494.90 g/mol
Exact Mass494.05
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C22H17ClF2N2O5S/c1-27(17-6-3-5-15(23)11-17)33(30,31)18-7-2-4-14(10-18)22(29)32-13-21(28)26-20-12-16(24)8-9-19(20)25/h2-12H,13H2,1H3,(H,26,28)
InChIKeyLOEIIOAEDVXYMY-UHFFFAOYSA-N
XLogP4.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate with MolForge

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Related Compounds

3-[(3-chlorophenyl)-methylsulfamoyl]-N-(2,5-difluorophenyl)benzamide
CID 2711433
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535032
[2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 42965242
[2-oxo-2-(propylamino)ethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535046
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 18076307
[2-(2-methoxyanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2348338
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
CID 18777850
3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860645
[2-(2-methoxyphenyl)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535037
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860704
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587626

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate (CID 29155226) is [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate is CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is LOEIIOAEDVXYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O5S/c1-27(17-6-3-5-15(23)11-17)33(30,31)18-7-2-4-14(10-18)22(29)32-13-21(28)26-20-12-16(24)8-9-19(20)25/h2-12H,13H2,1H3,(H,26,28).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 494.90 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 29155226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).