[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

C17H15ClN2O5S — CID 7806790

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O5S/c1-11(26-13-5-3-2-4-6-13)17(22)25-10-16(21)19-12-7-8-14(18)15(9-12)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyIPEJIOOYAMMZBM-NSHDSACASA-N
MW394.84 g/mol
LogP3.91
Rot. Bonds7

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

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 7806790) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID7806790
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O5S/c1-11(26-13-5-3-2-4-6-13)17(22)25-10-16(21)19-12-7-8-14(18)15(9-12)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyIPEJIOOYAMMZBM-NSHDSACASA-N
XLogP3.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.91
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-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621905
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193525
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357430
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806673
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357293
[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806738
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2684862
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (CID 7806790) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is IPEJIOOYAMMZBM-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-11(26-13-5-3-2-4-6-13)17(22)25-10-16(21)19-12-7-8-14(18)15(9-12)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 394.84 g/mol, XLogP of 3.91, 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] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).