ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate

C17H16F3N3O6S — CID 88548127

IUPACethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccccc2)c(CC)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H16F3N3O6S/c1-3-11-13(23-14(24)10-8-6-5-7-9-10)22-12(16(25)28-4-2)15(21-11)29-30(26,27)17(18,19)20/h5-9H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyXOQQIGAIVBQBMQ-UHFFFAOYSA-N
MW447.39 g/mol
LogP2.70
Rot. Bonds7

About ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate

ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate (PubChem CID 88548127) has the molecular formula C17H16F3N3O6S and a molecular weight of 447.39 g/mol. Its IUPAC name is ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate
PubChem CID88548127
Molecular FormulaC17H16F3N3O6S
Molecular Weight447.39 g/mol
Exact Mass447.07
IUPAC Nameethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccccc2)c(CC)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H16F3N3O6S/c1-3-11-13(23-14(24)10-8-6-5-7-9-10)22-12(16(25)28-4-2)15(21-11)29-30(26,27)17(18,19)20/h5-9H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyXOQQIGAIVBQBMQ-UHFFFAOYSA-N
XLogP2.70
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate (CID 88548127) is ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate is CCOC(=O)c1nc(NC(=O)c2ccccc2)c(CC)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate?
The InChIKey is XOQQIGAIVBQBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O6S/c1-3-11-13(23-14(24)10-8-6-5-7-9-10)22-12(16(25)28-4-2)15(21-11)29-30(26,27)17(18,19)20/h5-9H,3-4H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate?
ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate has a molecular weight of 447.39 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzamido-5-ethyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate is sourced from PubChem (CID 88548127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).