[2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C18H24N2O5S — CID 24979654

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NC1CCCCCCC1
InChIInChI=1S/C18H24N2O5S/c21-17(19-14-6-4-2-1-3-5-7-14)12-25-18(22)13-26-16-10-8-15(9-11-16)20(23)24/h8-11,14H,1-7,12-13H2,(H,19,21)
InChIKeyXATJOEULULAYEB-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.46
Rot. Bonds7

About [2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24979654) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24979654
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NC1CCCCCCC1
InChIInChI=1S/C18H24N2O5S/c21-17(19-14-6-4-2-1-3-5-7-14)12-25-18(22)13-26-16-10-8-15(9-11-16)20(23)24/h8-11,14H,1-7,12-13H2,(H,19,21)
InChIKeyXATJOEULULAYEB-UHFFFAOYSA-N
XLogP3.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.46
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

[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-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132297
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687517
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24980097
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982840
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132112
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132223
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24816552
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982859
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982943

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 24979654) is [2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NC1CCCCCCC1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is XATJOEULULAYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c21-17(19-14-6-4-2-1-3-5-7-14)12-25-18(22)13-26-16-10-8-15(9-11-16)20(23)24/h8-11,14H,1-7,12-13H2,(H,19,21).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 380.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24979654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).