[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C17H15ClN2O5S — CID 7132025

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O5S/c18-13-3-1-2-12(8-13)9-19-16(21)10-25-17(22)11-26-15-6-4-14(5-7-15)20(23)24/h1-8H,9-11H2,(H,19,21)
InChIKeyMEXKJANCJCQVIN-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.20
Rot. Bonds8

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132025) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132025
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O5S/c18-13-3-1-2-12(8-13)9-19-16(21)10-25-17(22)11-26-15-6-4-14(5-7-15)20(23)24/h1-8H,9-11H2,(H,19,21)
InChIKeyMEXKJANCJCQVIN-UHFFFAOYSA-N
XLogP3.20
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.20
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-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate
CID 7834709
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578822
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860965
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8564969
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454801
2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2533156
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578837
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8944590
1-[(3-chlorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 78786561
[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 7903282
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578826

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132025) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1cccc(Cl)c1.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is MEXKJANCJCQVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c18-13-3-1-2-12(8-13)9-19-16(21)10-25-17(22)11-26-15-6-4-14(5-7-15)20(23)24/h1-8H,9-11H2,(H,19,21).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 394.84 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).