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

C21H20F3N7O4S — CID 71294064

IUPAC2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(-c2cnn(C)n2)nc1)C(F)(F)F
InChIInChI=1S/C21H20F3N7O4S/c1-31-26-12-17(29-31)14-8-7-13(11-25-14)18(21(22,23)24)35-20-19(30-36(32,33)10-9-34-2)27-15-5-3-4-6-16(15)28-20/h3-8,11-12,18H,9-10H2,1-2H3,(H,27,30)
InChIKeyJXSMKNMEYXPYBX-UHFFFAOYSA-N
MW523.50 g/mol
LogP2.89
Rot. Bonds9

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

2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide (PubChem CID 71294064) has the molecular formula C21H20F3N7O4S and a molecular weight of 523.50 g/mol. Its IUPAC name is 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide
PubChem CID71294064
Molecular FormulaC21H20F3N7O4S
Molecular Weight523.50 g/mol
Exact Mass523.12
IUPAC Name2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(-c2cnn(C)n2)nc1)C(F)(F)F
InChIInChI=1S/C21H20F3N7O4S/c1-31-26-12-17(29-31)14-8-7-13(11-25-14)18(21(22,23)24)35-20-19(30-36(32,33)10-9-34-2)27-15-5-3-4-6-16(15)28-20/h3-8,11-12,18H,9-10H2,1-2H3,(H,27,30)
InChIKeyJXSMKNMEYXPYBX-UHFFFAOYSA-N
XLogP2.89
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 52.89
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-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
The IUPAC name of 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide (CID 71294064) is 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide.
What is the SMILES notation for 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
The canonical SMILES for 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide is COCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(-c2cnn(C)n2)nc1)C(F)(F)F.
What is the InChIKey of 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
The InChIKey is JXSMKNMEYXPYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O4S/c1-31-26-12-17(29-31)14-8-7-13(11-25-14)18(21(22,23)24)35-20-19(30-36(32,33)10-9-34-2)27-15-5-3-4-6-16(15)28-20/h3-8,11-12,18H,9-10H2,1-2H3,(H,27,30).
What are the key properties of 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide has a molecular weight of 523.50 g/mol, XLogP of 2.89, 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-(2-methyltriazol-4-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide is sourced from PubChem (CID 71294064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).