[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate

C18H18N2O6S — CID 11916295

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6S/c1-3-27(25)15-10-5-4-8-13(15)18(22)26-11-16(21)19-17-12(2)7-6-9-14(17)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21)/t27-/m0/s1
InChIKeyCTWSYUQYMIUYPA-MHZLTWQESA-N
MW390.42 g/mol
LogP2.83
Rot. Bonds7

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate (PubChem CID 11916295) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
PubChem CID11916295
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6S/c1-3-27(25)15-10-5-4-8-13(15)18(22)26-11-16(21)19-17-12(2)7-6-9-14(17)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21)/t27-/m0/s1
InChIKeyCTWSYUQYMIUYPA-MHZLTWQESA-N
XLogP2.83
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.83
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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916269
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801554
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916249
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908270
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7863902
[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926863
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764087
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235581
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887674

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate (CID 11916295) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate is CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The InChIKey is CTWSYUQYMIUYPA-MHZLTWQESA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-3-27(25)15-10-5-4-8-13(15)18(22)26-11-16(21)19-17-12(2)7-6-9-14(17)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21)/t27-/m0/s1.
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate has a molecular weight of 390.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11916295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).