[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate

C25H22FN3O5S — CID 16514793

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O5S/c1-28(20-8-3-2-4-9-20)35(32,33)23-11-6-5-10-22(23)25(31)34-18-24(30)29(17-7-16-27)21-14-12-19(26)13-15-21/h2-6,8-15H,7,17-18H2,1H3
InChIKeyXZQPFDYCXUTVSJ-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.75
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 16514793) has the molecular formula C25H22FN3O5S and a molecular weight of 495.53 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID16514793
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O5S/c1-28(20-8-3-2-4-9-20)35(32,33)23-11-6-5-10-22(23)25(31)34-18-24(30)29(17-7-16-27)21-14-12-19(26)13-15-21/h2-6,8-15H,7,17-18H2,1H3
InChIKeyXZQPFDYCXUTVSJ-UHFFFAOYSA-N
XLogP3.75
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519130
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514831
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553214
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510878
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2435467
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 2577910
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16514857
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824295
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520942

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate (CID 16514793) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is XZQPFDYCXUTVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S/c1-28(20-8-3-2-4-9-20)35(32,33)23-11-6-5-10-22(23)25(31)34-18-24(30)29(17-7-16-27)21-14-12-19(26)13-15-21/h2-6,8-15H,7,17-18H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 495.53 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 16514793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).