[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate

C17H15IN2O5S — CID 55357430

IUPAC[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C17H15IN2O5S/c1-11(26-15-7-5-14(6-8-15)20(23)24)17(22)25-10-16(21)19-13-4-2-3-12(18)9-13/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyIPJSLCIKRWEMCK-UHFFFAOYSA-N
MW486.29 g/mol
LogP3.86
Rot. Bonds7

About [2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate

[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 55357430) has the molecular formula C17H15IN2O5S and a molecular weight of 486.29 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
PubChem CID55357430
Molecular FormulaC17H15IN2O5S
Molecular Weight486.29 g/mol
Exact Mass485.97
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C17H15IN2O5S/c1-11(26-15-7-5-14(6-8-15)20(23)24)17(22)25-10-16(21)19-13-4-2-3-12(18)9-13/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyIPJSLCIKRWEMCK-UHFFFAOYSA-N
XLogP3.86
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate
CID 55357429
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357293
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357343
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806790
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357197
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994869
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 23939818
N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905849
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133424

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate (CID 55357430) is [2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)Nc1cccc(I)c1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is IPJSLCIKRWEMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O5S/c1-11(26-15-7-5-14(6-8-15)20(23)24)17(22)25-10-16(21)19-13-4-2-3-12(18)9-13/h2-9,11H,10H2,1H3,(H,19,21).
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 486.29 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 55357430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).