[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C22H24ClN3O6S — CID 42967329

IUPAC[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H24ClN3O6S/c1-3-31-19-9-7-18(8-10-19)26(14-4-13-24)21(27)16-32-22(28)15-25(2)33(29,30)20-11-5-17(23)6-12-20/h5-12H,3-4,14-16H2,1-2H3
InChIKeyOVJLVCCZOSOQFJ-UHFFFAOYSA-N
MW493.97 g/mol
LogP2.85
Rot. Bonds11

About [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 42967329) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID42967329
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H24ClN3O6S/c1-3-31-19-9-7-18(8-10-19)26(14-4-13-24)21(27)16-32-22(28)15-25(2)33(29,30)20-11-5-17(23)6-12-20/h5-12H,3-4,14-16H2,1-2H3
InChIKeyOVJLVCCZOSOQFJ-UHFFFAOYSA-N
XLogP2.85
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509003
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524916
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326498
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750831
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598139
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 40778693
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855024
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
N-(2-cyanoethyl)-5-(diethylsulfamoyl)-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 55378041
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878567

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 42967329) is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CCOc1ccc(N(CCC#N)C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is OVJLVCCZOSOQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-3-31-19-9-7-18(8-10-19)26(14-4-13-24)21(27)16-32-22(28)15-25(2)33(29,30)20-11-5-17(23)6-12-20/h5-12H,3-4,14-16H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 493.97 g/mol, XLogP of 2.85, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 42967329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).