[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C18H22N2O5S — CID 7132044

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1
InChIInChI=1S/C18H22N2O5S/c21-17(19-11-10-14-4-2-1-3-5-14)12-25-18(22)13-26-16-8-6-15(7-9-16)20(23)24/h4,6-9H,1-3,5,10-13H2,(H,19,21)
InChIKeyAQGSFZCAWJINBF-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.24
Rot. Bonds9

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132044) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132044
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1
InChIInChI=1S/C18H22N2O5S/c21-17(19-11-10-14-4-2-1-3-5-14)12-25-18(22)13-26-16-8-6-15(7-9-16)20(23)24/h4,6-9H,1-3,5,10-13H2,(H,19,21)
InChIKeyAQGSFZCAWJINBF-UHFFFAOYSA-N
XLogP3.24
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)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-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687812
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132106
[2-[Methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132270
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132297
[2-[(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24686075
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687517
[2-[[2-(2-Methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687718
[2-(Cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24979654
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24980097
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982840
[1-(4-Methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 25162888
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132112

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132044) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is AQGSFZCAWJINBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c21-17(19-11-10-14-4-2-1-3-5-14)12-25-18(22)13-26-16-8-6-15(7-9-16)20(23)24/h4,6-9H,1-3,5,10-13H2,(H,19,21).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 378.45 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).