[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate

C18H14Cl2N2O3S — CID 7821141

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C18H14Cl2N2O3S/c1-11(26-15-6-4-13(19)5-7-15)18(24)25-10-17(23)22-16-8-14(20)3-2-12(16)9-21/h2-8,11H,10H2,1H3,(H,22,23)/t11-/m1/s1
InChIKeyOXXYQTWBSAELRZ-LLVKDONJSA-N
MW409.29 g/mol
LogP4.53
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7821141) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7821141
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C18H14Cl2N2O3S/c1-11(26-15-6-4-13(19)5-7-15)18(24)25-10-17(23)22-16-8-14(20)3-2-12(16)9-21/h2-8,11H,10H2,1H3,(H,22,23)/t11-/m1/s1
InChIKeyOXXYQTWBSAELRZ-LLVKDONJSA-N
XLogP4.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564022
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821261
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829250
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 54920661
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821284
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821280
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903866
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788661
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821142

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate (CID 7821141) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate is C[C@@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is OXXYQTWBSAELRZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c1-11(26-15-6-4-13(19)5-7-15)18(24)25-10-17(23)22-16-8-14(20)3-2-12(16)9-21/h2-8,11H,10H2,1H3,(H,22,23)/t11-/m1/s1.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 409.29 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7821141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).