[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate

C24H20FN3O5S — CID 2553214

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C24H20FN3O5S/c25-18-11-13-20(14-12-18)34(31,32)27-22-10-5-4-9-21(22)24(30)33-17-23(29)28(16-6-15-26)19-7-2-1-3-8-19/h1-5,7-14,27H,6,16-17H2
InChIKeyGVCDRKCAPYAIHU-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.73
Rot. Bonds9

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 2553214) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID2553214
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C24H20FN3O5S/c25-18-11-13-20(14-12-18)34(31,32)27-22-10-5-4-9-21(22)24(30)33-17-23(29)28(16-6-15-26)19-7-2-1-3-8-19/h1-5,7-14,27H,6,16-17H2
InChIKeyGVCDRKCAPYAIHU-UHFFFAOYSA-N
XLogP3.73
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519130
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514793
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399072
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2435467
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520942
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510878
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2123041
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-phenylacetamide
CID 46805536
(2-oxo-2-piperidin-1-ylethyl) 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553372
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate (CID 2553214) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate is N#CCCN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is GVCDRKCAPYAIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c25-18-11-13-20(14-12-18)34(31,32)27-22-10-5-4-9-21(22)24(30)33-17-23(29)28(16-6-15-26)19-7-2-1-3-8-19/h1-5,7-14,27H,6,16-17H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 481.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2553214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).