[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate

C18H15N3O8S — CID 2078968

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O8S/c1-30(27,28)15-7-6-11(8-14(15)21(25)26)18(24)29-10-17(23)20-9-16(22)19-12-4-2-3-5-13(12)20/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyIEJLCCKVLYGYLD-UHFFFAOYSA-N
MW433.40 g/mol
LogP1.14
Rot. Bonds5

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2078968) has the molecular formula C18H15N3O8S and a molecular weight of 433.40 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2078968
Molecular FormulaC18H15N3O8S
Molecular Weight433.40 g/mol
Exact Mass433.06
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O8S/c1-30(27,28)15-7-6-11(8-14(15)21(25)26)18(24)29-10-17(23)20-9-16(22)19-12-4-2-3-5-13(12)20/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyIEJLCCKVLYGYLD-UHFFFAOYSA-N
XLogP1.14
TPSA152.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2078968) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is IEJLCCKVLYGYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O8S/c1-30(27,28)15-7-6-11(8-14(15)21(25)26)18(24)29-10-17(23)20-9-16(22)19-12-4-2-3-5-13(12)20/h2-8H,9-10H2,1H3,(H,19,22).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 433.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2078968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).