[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate

C17H15ClN2O6S — CID 7801554

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O6S/c1-2-27(25)15-6-4-3-5-12(15)17(22)26-10-16(21)19-11-7-8-13(18)14(9-11)20(23)24/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeyJRQALTJPXMAGHE-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.17
Rot. Bonds7

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate (PubChem CID 7801554) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
PubChem CID7801554
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O6S/c1-2-27(25)15-6-4-3-5-12(15)17(22)26-10-16(21)19-11-7-8-13(18)14(9-11)20(23)24/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeyJRQALTJPXMAGHE-UHFFFAOYSA-N
XLogP3.17
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.17
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-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(3-chloroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916172
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916269
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916295
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621905
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612383
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916212
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908215
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916256
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908270
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 18194187
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801501

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate (CID 7801554) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The InChIKey is JRQALTJPXMAGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c1-2-27(25)15-6-4-3-5-12(15)17(22)26-10-16(21)19-11-7-8-13(18)14(9-11)20(23)24/h3-9H,2,10H2,1H3,(H,19,21).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate has a molecular weight of 410.84 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate is sourced from PubChem (CID 7801554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).