ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate

C21H17F5N4O4S — CID 46093651

IUPACethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C21H17F5N4O4S/c1-2-34-21(31)18-20(28-12-6-4-3-5-11(12)27-18)29-7-9-30(10-8-29)35(32,33)19-16(25)14(23)13(22)15(24)17(19)26/h3-6H,2,7-10H2,1H3
InChIKeyNCPVIXVIXGEQIX-UHFFFAOYSA-N
MW516.45 g/mol
LogP3.01
Rot. Bonds5

About ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate

ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate (PubChem CID 46093651) has the molecular formula C21H17F5N4O4S and a molecular weight of 516.45 g/mol. Its IUPAC name is ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
PubChem CID46093651
Molecular FormulaC21H17F5N4O4S
Molecular Weight516.45 g/mol
Exact Mass516.09
IUPAC Nameethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C21H17F5N4O4S/c1-2-34-21(31)18-20(28-12-6-4-3-5-11(12)27-18)29-7-9-30(10-8-29)35(32,33)19-16(25)14(23)13(22)15(24)17(19)26/h3-6H,2,7-10H2,1H3
InChIKeyNCPVIXVIXGEQIX-UHFFFAOYSA-N
XLogP3.01
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate (CID 46093651) is ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2nc1N1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate?
The InChIKey is NCPVIXVIXGEQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O4S/c1-2-34-21(31)18-20(28-12-6-4-3-5-11(12)27-18)29-7-9-30(10-8-29)35(32,33)19-16(25)14(23)13(22)15(24)17(19)26/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate?
ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate has a molecular weight of 516.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 46093651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).