[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

C18H18N2O5S — CID 24982840

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N2O5S/c1-13(18(22)19-11-14-5-3-2-4-6-14)25-17(21)12-26-16-9-7-15(8-10-16)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,22)
InChIKeySHDSKLUMWXTGDD-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.93
Rot. Bonds8

About [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24982840) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24982840
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N2O5S/c1-13(18(22)19-11-14-5-3-2-4-6-14)25-17(21)12-26-16-9-7-15(8-10-16)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,22)
InChIKeySHDSKLUMWXTGDD-UHFFFAOYSA-N
XLogP2.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.93
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-[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
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24980097
[1-(Benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 24982982
[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
Ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262
[2-[Methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132269

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (CID 24982840) is [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is CC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is SHDSKLUMWXTGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-13(18(22)19-11-14-5-3-2-4-6-14)25-17(21)12-26-16-9-7-15(8-10-16)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,22).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 374.42 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24982840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).