2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide

C21H19F3N6O5S — CID 71566190

IUPAC2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(-c2noc(C)n2)nc1)C(F)(F)F
InChIInChI=1S/C21H19F3N6O5S/c1-12-26-18(29-35-12)16-8-7-13(11-25-16)17(21(22,23)24)34-20-19(30-36(31,32)10-9-33-2)27-14-5-3-4-6-15(14)28-20/h3-8,11,17H,9-10H2,1-2H3,(H,27,30)
InChIKeyVMIROHMJGJOAJF-UHFFFAOYSA-N
MW524.48 g/mol
LogP3.45
Rot. Bonds9

About 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide

2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide (PubChem CID 71566190) has the molecular formula C21H19F3N6O5S and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide
PubChem CID71566190
Molecular FormulaC21H19F3N6O5S
Molecular Weight524.48 g/mol
Exact Mass524.11
IUPAC Name2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(-c2noc(C)n2)nc1)C(F)(F)F
InChIInChI=1S/C21H19F3N6O5S/c1-12-26-18(29-35-12)16-8-7-13(11-25-16)17(21(22,23)24)34-20-19(30-36(31,32)10-9-33-2)27-14-5-3-4-6-15(14)28-20/h3-8,11,17H,9-10H2,1-2H3,(H,27,30)
InChIKeyVMIROHMJGJOAJF-UHFFFAOYSA-N
XLogP3.45
TPSA142.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
The IUPAC name of 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide (CID 71566190) is 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide.
What is the SMILES notation for 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
The canonical SMILES for 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide is COCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(-c2noc(C)n2)nc1)C(F)(F)F.
What is the InChIKey of 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
The InChIKey is VMIROHMJGJOAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O5S/c1-12-26-18(29-35-12)16-8-7-13(11-25-16)17(21(22,23)24)34-20-19(30-36(31,32)10-9-33-2)27-14-5-3-4-6-15(14)28-20/h3-8,11,17H,9-10H2,1-2H3,(H,27,30).
What are the key properties of 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide has a molecular weight of 524.48 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide is sourced from PubChem (CID 71566190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).