[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate

C17H16N2O5S — CID 8658420

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5S/c1-2-25-15-10-6-3-7-12(15)17(21)24-11-16(20)18-13-8-4-5-9-14(13)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyLFCYPMVQNQPDIG-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.50
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate

[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate (PubChem CID 8658420) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
PubChem CID8658420
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5S/c1-2-25-15-10-6-3-7-12(15)17(21)24-11-16(20)18-13-8-4-5-9-14(13)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyLFCYPMVQNQPDIG-UHFFFAOYSA-N
XLogP3.50
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.50
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-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658630
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926863
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658226
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745
[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385563
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate (CID 8658420) is [2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate is CCSc1ccccc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The InChIKey is LFCYPMVQNQPDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-2-25-15-10-6-3-7-12(15)17(21)24-11-16(20)18-13-8-4-5-9-14(13)19(22)23/h3-10H,2,11H2,1H3,(H,18,20).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate has a molecular weight of 360.39 g/mol, XLogP of 3.50, 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-ethylsulfanylbenzoate is sourced from PubChem (CID 8658420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).