[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate

C19H18N2O6S — CID 4844521

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate
SMILESO=C1CN(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c2ccccc2N1
InChIInChI=1S/C19H18N2O6S/c22-17-12-21(16-9-5-4-8-15(16)20-17)18(23)13-27-19(24)10-11-28(25,26)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)
InChIKeyDJVHNGRXDZLHRA-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.38
Rot. Bonds6

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate (PubChem CID 4844521) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate
PubChem CID4844521
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate
SMILESO=C1CN(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c2ccccc2N1
InChIInChI=1S/C19H18N2O6S/c22-17-12-21(16-9-5-4-8-15(16)20-17)18(23)13-27-19(24)10-11-28(25,26)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)
InChIKeyDJVHNGRXDZLHRA-UHFFFAOYSA-N
XLogP1.38
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate (CID 4844521) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate is O=C1CN(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate?
The InChIKey is DJVHNGRXDZLHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c22-17-12-21(16-9-5-4-8-15(16)20-17)18(23)13-27-19(24)10-11-28(25,26)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate has a molecular weight of 402.43 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 4844521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).