[2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

C17H22ClN3O5S — CID 8576458

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESCCCCNC(=O)NC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN3O5S/c1-2-3-8-19-17(25)21-14(22)9-26-16(24)11-27-10-15(23)20-13-6-4-12(18)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,20,23)(H2,19,21,22,25)
InChIKeyYLYARVRCLLJEBU-UHFFFAOYSA-N
MW415.90 g/mol
LogP2.18
Rot. Bonds10

About [2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

[2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 8576458) has the molecular formula C17H22ClN3O5S and a molecular weight of 415.90 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID8576458
Molecular FormulaC17H22ClN3O5S
Molecular Weight415.90 g/mol
Exact Mass415.10
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESCCCCNC(=O)NC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN3O5S/c1-2-3-8-19-17(25)21-14(22)9-26-16(24)11-27-10-15(23)20-13-6-4-12(18)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,20,23)(H2,19,21,22,25)
InChIKeyYLYARVRCLLJEBU-UHFFFAOYSA-N
XLogP2.18
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate 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-(ethylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 2502076
[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 2502080
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812295
ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
CID 650071
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
2-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-propylacetamide
CID 9163333
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3,4-dichlorophenyl)methylsulfanyl]acetate
CID 7362948
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 55310798
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684464
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429786
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684376
propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732137

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (CID 8576458) is [2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is CCCCNC(=O)NC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is YLYARVRCLLJEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O5S/c1-2-3-8-19-17(25)21-14(22)9-26-16(24)11-27-10-15(23)20-13-6-4-12(18)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,20,23)(H2,19,21,22,25).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
[2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 415.90 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 8576458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).