[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate

C17H13Cl3N2O5S — CID 55357293

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3N2O5S/c1-9(28-12-4-2-11(3-5-12)22(25)26)17(24)27-8-15(23)21-16-13(19)6-10(18)7-14(16)20/h2-7,9H,8H2,1H3,(H,21,23)
InChIKeyCYPHGKWIESIJHK-UHFFFAOYSA-N
MW463.73 g/mol
LogP5.22
Rot. Bonds7

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 55357293) has the molecular formula C17H13Cl3N2O5S and a molecular weight of 463.73 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate
PubChem CID55357293
Molecular FormulaC17H13Cl3N2O5S
Molecular Weight463.73 g/mol
Exact Mass461.96
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3N2O5S/c1-9(28-12-4-2-11(3-5-12)22(25)26)17(24)27-8-15(23)21-16-13(19)6-10(18)7-14(16)20/h2-7,9H,8H2,1H3,(H,21,23)
InChIKeyCYPHGKWIESIJHK-UHFFFAOYSA-N
XLogP5.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.73
LogP ≤ 55.22
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-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357430
methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate
CID 55357429
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357343
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806790
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821141
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357197
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 134061563
(2S)-2-(4-nitrophenoxy)-N-(2,4,6-trichlorophenyl)propanamide
CID 7816817
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate (CID 55357293) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is CYPHGKWIESIJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O5S/c1-9(28-12-4-2-11(3-5-12)22(25)26)17(24)27-8-15(23)21-16-13(19)6-10(18)7-14(16)20/h2-7,9H,8H2,1H3,(H,21,23).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 463.73 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 55357293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).