[2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate

C17H15N3O4S — CID 46916458

IUPAC[2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIInChI=1S/C17H15N3O4S/c1-25(22,23)24-11-17(21)19-13-6-4-5-12(9-13)16-10-18-14-7-2-3-8-15(14)20-16/h2-10H,11H2,1H3,(H,19,21)
InChIKeyNEOIDMZZPHMQGG-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.21
Rot. Bonds5

About [2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate

[2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate (PubChem CID 46916458) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is [2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate
PubChem CID46916458
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name[2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIInChI=1S/C17H15N3O4S/c1-25(22,23)24-11-17(21)19-13-6-4-5-12(9-13)16-10-18-14-7-2-3-8-15(14)20-16/h2-10H,11H2,1H3,(H,19,21)
InChIKeyNEOIDMZZPHMQGG-UHFFFAOYSA-N
XLogP2.21
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate?
The IUPAC name of [2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate (CID 46916458) is [2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate.
What is the SMILES notation for [2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate?
The canonical SMILES for [2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate is CS(=O)(=O)OCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1.
What is the InChIKey of [2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate?
The InChIKey is NEOIDMZZPHMQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-25(22,23)24-11-17(21)19-13-6-4-5-12(9-13)16-10-18-14-7-2-3-8-15(14)20-16/h2-10H,11H2,1H3,(H,19,21).
What are the key properties of [2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate?
[2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate has a molecular weight of 357.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-quinoxalin-2-ylanilino)ethyl] methanesulfonate is sourced from PubChem (CID 46916458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).