[2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate

C18H18N2O5S — CID 24980097

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIInChI=1S/C18H18N2O5S/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/h1-9H,10-13H2,(H,19,21)
InChIKeyKGDWHUFYTPRXQN-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.59
Rot. Bonds9

About [2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24980097) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24980097
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIInChI=1S/C18H18N2O5S/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/h1-9H,10-13H2,(H,19,21)
InChIKeyKGDWHUFYTPRXQN-UHFFFAOYSA-N
XLogP2.59
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2078340
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687812
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132044
[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-[[2-(2-Methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687718
[2-(Cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24979654
[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-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132223
[2-[Methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132269

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 24980097) is [2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is KGDWHUFYTPRXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/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/h1-9H,10-13H2,(H,19,21).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 374.42 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24980097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).