[4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate

C17H15FN2O6S — CID 69223484

IUPAC[4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate
SMILESCC[C@H]1C(=O)Nc2ccc(F)cc2N1S(=O)(=O)c1ccc(OC(=O)O)cc1
InChIInChI=1S/C17H15FN2O6S/c1-2-14-16(21)19-13-8-3-10(18)9-15(13)20(14)27(24,25)12-6-4-11(5-7-12)26-17(22)23/h3-9,14H,2H2,1H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyKJQPWOBYUNLKSE-AWEZNQCLSA-N
MW394.38 g/mol
LogP2.81
Rot. Bonds4

About [4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate

[4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate (PubChem CID 69223484) has the molecular formula C17H15FN2O6S and a molecular weight of 394.38 g/mol. Its IUPAC name is [4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate
PubChem CID69223484
Molecular FormulaC17H15FN2O6S
Molecular Weight394.38 g/mol
Exact Mass394.06
IUPAC Name[4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate
SMILESCC[C@H]1C(=O)Nc2ccc(F)cc2N1S(=O)(=O)c1ccc(OC(=O)O)cc1
InChIInChI=1S/C17H15FN2O6S/c1-2-14-16(21)19-13-8-3-10(18)9-15(13)20(14)27(24,25)12-6-4-11(5-7-12)26-17(22)23/h3-9,14H,2H2,1H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyKJQPWOBYUNLKSE-AWEZNQCLSA-N
XLogP2.81
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate (CID 69223484) is [4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate is CC[C@H]1C(=O)Nc2ccc(F)cc2N1S(=O)(=O)c1ccc(OC(=O)O)cc1.
What is the InChIKey of [4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate?
The InChIKey is KJQPWOBYUNLKSE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15FN2O6S/c1-2-14-16(21)19-13-8-3-10(18)9-15(13)20(14)27(24,25)12-6-4-11(5-7-12)26-17(22)23/h3-9,14H,2H2,1H3,(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of [4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate?
[4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate has a molecular weight of 394.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxalin-1-yl]sulfonyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 69223484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).