[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate

C17H15ClN2O5S — CID 55321491

IUPAC[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
SMILESCC(OC(=O)CSc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O5S/c1-11(17(22)19-13-4-6-14(7-5-13)20(23)24)25-16(21)10-26-15-8-2-12(18)3-9-15/h2-9,11H,10H2,1H3,(H,19,22)
InChIKeyQWPUSBRKKRRCSO-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.91
Rot. Bonds7

About [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate

[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate (PubChem CID 55321491) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
PubChem CID55321491
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
SMILESCC(OC(=O)CSc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O5S/c1-11(17(22)19-13-4-6-14(7-5-13)20(23)24)25-16(21)10-26-15-8-2-12(18)3-9-15/h2-9,11H,10H2,1H3,(H,19,22)
InChIKeyQWPUSBRKKRRCSO-UHFFFAOYSA-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

[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132145
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191769
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 2551571
N-(4-chlorophenyl)-2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 9417356
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548776
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8947907
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24686555
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate?
The IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate (CID 55321491) is [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate.
What is the SMILES notation for [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate?
The canonical SMILES for [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate is CC(OC(=O)CSc1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate?
The InChIKey is QWPUSBRKKRRCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-11(17(22)19-13-4-6-14(7-5-13)20(23)24)25-16(21)10-26-15-8-2-12(18)3-9-15/h2-9,11H,10H2,1H3,(H,19,22).
What are the key properties of [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate?
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate 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 [1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 55321491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).