[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C18H18N2O5S — CID 7352746

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H18N2O5S/c1-12-7-8-14(9-13(12)2)26-11-18(22)25-10-17(21)19-15-5-3-4-6-16(15)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyTVTROVJSLNWQQV-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.49
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 7352746) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID7352746
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H18N2O5S/c1-12-7-8-14(9-13(12)2)26-11-18(22)25-10-17(21)19-15-5-3-4-6-16(15)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyTVTROVJSLNWQQV-UHFFFAOYSA-N
XLogP3.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.49
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-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486754
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525065
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352697
methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7352550
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352689
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352537
3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 8624193
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992380
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 7352746) is [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1C.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is TVTROVJSLNWQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-12-7-8-14(9-13(12)2)26-11-18(22)25-10-17(21)19-15-5-3-4-6-16(15)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 374.42 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7352746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).