[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

C25H22FN3O5S — CID 16520942

IUPAC[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESN#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O5S/c26-21-10-12-22(13-11-21)29(15-5-14-27)24(30)18-34-25(31)20-8-4-9-23(16-20)35(32,33)28-17-19-6-2-1-3-7-19/h1-4,6-13,16,28H,5,15,17-18H2
InChIKeyGZFGAOQDFSHWSA-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.41
Rot. Bonds10

About [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 16520942) 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] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID16520942
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Name[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESN#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O5S/c26-21-10-12-22(13-11-21)29(15-5-14-27)24(30)18-34-25(31)20-8-4-9-23(16-20)35(32,33)28-17-19-6-2-1-3-7-19/h1-4,6-13,16,28H,5,15,17-18H2
InChIKeyGZFGAOQDFSHWSA-UHFFFAOYSA-N
XLogP3.41
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 42987140
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55315754
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553214
[2-(N-ethylanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623656
(3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate
CID 7647881
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514793
[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520940
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284172

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (CID 16520942) is [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc(F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is GZFGAOQDFSHWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S/c26-21-10-12-22(13-11-21)29(15-5-14-27)24(30)18-34-25(31)20-8-4-9-23(16-20)35(32,33)28-17-19-6-2-1-3-7-19/h1-4,6-13,16,28H,5,15,17-18H2.
What are the key properties of [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 495.53 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 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] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 16520942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).