[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate

C21H21ClN2O3S — CID 41483208

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)CCSc2ccccc2Cl)cc1
InChIInChI=1S/C21H21ClN2O3S/c1-16-7-9-17(10-8-16)24(13-4-12-23)20(25)15-27-21(26)11-14-28-19-6-3-2-5-18(19)22/h2-3,5-10H,4,11,13-15H2,1H3
InChIKeySFRPHKMWKSUSFG-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.62
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 41483208) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID41483208
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)CCSc2ccccc2Cl)cc1
InChIInChI=1S/C21H21ClN2O3S/c1-16-7-9-17(10-8-16)24(13-4-12-23)20(25)15-27-21(26)11-14-28-19-6-3-2-5-18(19)22/h2-3,5-10H,4,11,13-15H2,1H3
InChIKeySFRPHKMWKSUSFG-UHFFFAOYSA-N
XLogP4.62
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7675972
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7466907
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7503998
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878567
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2381288
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832719
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 2338179
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 18290567
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413645

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate (CID 41483208) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate is Cc1ccc(N(CCC#N)C(=O)COC(=O)CCSc2ccccc2Cl)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is SFRPHKMWKSUSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-16-7-9-17(10-8-16)24(13-4-12-23)20(25)15-27-21(26)11-14-28-19-6-3-2-5-18(19)22/h2-3,5-10H,4,11,13-15H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 416.93 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 41483208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).