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

C18H16N2O6S — CID 7992506

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6S/c1-12(21)13-6-8-14(9-7-13)19-17(22)10-26-18(23)11-27-16-5-3-2-4-15(16)20(24)25/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyLEYFSLUUDJSAGM-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.07
Rot. Bonds8

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

[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7992506) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7992506
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6S/c1-12(21)13-6-8-14(9-7-13)19-17(22)10-26-18(23)11-27-16-5-3-2-4-15(16)20(24)25/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyLEYFSLUUDJSAGM-UHFFFAOYSA-N
XLogP3.07
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7883850
[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992397
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992469
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992380
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992512
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992392
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (CID 7992506) is [2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is CC(=O)c1ccc(NC(=O)COC(=O)CSc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is LEYFSLUUDJSAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-12(21)13-6-8-14(9-7-13)19-17(22)10-26-18(23)11-27-16-5-3-2-4-15(16)20(24)25/h2-9H,10-11H2,1H3,(H,19,22).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 388.40 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7992506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).