[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C24H18Cl2N2O3S — CID 2435297

IUPAC[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H18Cl2N2O3S/c25-18-10-9-16(20(26)13-18)11-12-28-23(29)15-31-24(30)19-6-2-4-8-22(19)32-21-7-3-1-5-17(21)14-27/h1-10,13H,11-12,15H2,(H,28,29)
InChIKeyRLKOFHWQICNCQY-UHFFFAOYSA-N
MW485.39 g/mol
LogP5.53
Rot. Bonds8

About [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2435297) has the molecular formula C24H18Cl2N2O3S and a molecular weight of 485.39 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2435297
Molecular FormulaC24H18Cl2N2O3S
Molecular Weight485.39 g/mol
Exact Mass484.04
IUPAC Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H18Cl2N2O3S/c25-18-10-9-16(20(26)13-18)11-12-28-23(29)15-31-24(30)19-6-2-4-8-22(19)32-21-7-3-1-5-17(21)14-27/h1-10,13H,11-12,15H2,(H,28,29)
InChIKeyRLKOFHWQICNCQY-UHFFFAOYSA-N
XLogP5.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
3-(2-cyanoanilino)-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
CID 109033435
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
CID 8983699
[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515179
(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7520296
[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832689
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4856275
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529575
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2436140
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(2,4-dichlorophenyl)methoxy]benzoate
CID 2594087
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529552

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 2435297) is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is RLKOFHWQICNCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3S/c25-18-10-9-16(20(26)13-18)11-12-28-23(29)15-31-24(30)19-6-2-4-8-22(19)32-21-7-3-1-5-17(21)14-27/h1-10,13H,11-12,15H2,(H,28,29).
What are the key properties of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 485.39 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2435297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).