[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C18H18N2O5S — CID 7132228

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5S/c1-19(11-14-5-3-2-4-6-14)17(21)12-25-18(22)13-26-16-9-7-15(8-10-16)20(23)24/h2-10H,11-13H2,1H3
InChIKeyJBMNIHHRNNFTJC-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.89
Rot. Bonds8

About [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132228) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132228
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5S/c1-19(11-14-5-3-2-4-6-14)17(21)12-25-18(22)13-26-16-9-7-15(8-10-16)20(23)24/h2-10H,11-13H2,1H3
InChIKeyJBMNIHHRNNFTJC-UHFFFAOYSA-N
XLogP2.89
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
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-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770411
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578797
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-phenylacetate
CID 55319362
[2-[benzyl(methyl)amino]-2-oxoethyl] propanoate
CID 57155799
N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide
CID 8965223
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132048
methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate
CID 43407500
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578822
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821249

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132228) is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CN(Cc1ccccc1)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is JBMNIHHRNNFTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-19(11-14-5-3-2-4-6-14)17(21)12-25-18(22)13-26-16-9-7-15(8-10-16)20(23)24/h2-10H,11-13H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 374.42 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).