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

C22H17ClF2N2O5S — CID 29142275

IUPAC[2-(4-fluoroanilino)-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)cc2)c1
InChIInChI=1S/C22H17ClF2N2O5S/c1-27(17-8-4-15(25)5-9-17)33(30,31)18-10-11-20(23)19(12-18)22(29)32-13-21(28)26-16-6-2-14(24)3-7-16/h2-12H,13H2,1H3,(H,26,28)
InChIKeyJCXRAAJSITVLFJ-UHFFFAOYSA-N
MW494.90 g/mol
LogP4.24
Rot. Bonds7

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

[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (PubChem CID 29142275) has the molecular formula C22H17ClF2N2O5S and a molecular weight of 494.90 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
PubChem CID29142275
Molecular FormulaC22H17ClF2N2O5S
Molecular Weight494.90 g/mol
Exact Mass494.05
IUPAC Name[2-(4-fluoroanilino)-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)cc2)c1
InChIInChI=1S/C22H17ClF2N2O5S/c1-27(17-8-4-15(25)5-9-17)33(30,31)18-10-11-20(23)19(12-18)22(29)32-13-21(28)26-16-6-2-14(24)3-7-16/h2-12H,13H2,1H3,(H,26,28)
InChIKeyJCXRAAJSITVLFJ-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

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2632097
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2696088
[2-(2-fluorophenyl)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29243383
[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2522745
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517674
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523899
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510318
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2389590
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (CID 29142275) is [2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(4-fluoroanilino)-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)cc2)c1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is JCXRAAJSITVLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O5S/c1-27(17-8-4-15(25)5-9-17)33(30,31)18-10-11-20(23)19(12-18)22(29)32-13-21(28)26-16-6-2-14(24)3-7-16/h2-12H,13H2,1H3,(H,26,28).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-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-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 29142275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).