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

C16H14F3N3O6S — CID 88548149

IUPACethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccccc2)c(C)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F3N3O6S/c1-3-27-15(24)11-14(28-29(25,26)16(17,18)19)20-9(2)12(21-11)22-13(23)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,21,22,23)
InChIKeyQPWOAZUYNZOGMC-UHFFFAOYSA-N
MW433.36 g/mol
LogP2.44
Rot. Bonds6

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

ethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate (PubChem CID 88548149) has the molecular formula C16H14F3N3O6S and a molecular weight of 433.36 g/mol. Its IUPAC name is ethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate
PubChem CID88548149
Molecular FormulaC16H14F3N3O6S
Molecular Weight433.36 g/mol
Exact Mass433.06
IUPAC Nameethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)c2ccccc2)c(C)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F3N3O6S/c1-3-27-15(24)11-14(28-29(25,26)16(17,18)19)20-9(2)12(21-11)22-13(23)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,21,22,23)
InChIKeyQPWOAZUYNZOGMC-UHFFFAOYSA-N
XLogP2.44
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 52.44
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-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate (CID 88548149) is ethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate is CCOC(=O)c1nc(NC(=O)c2ccccc2)c(C)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate?
The InChIKey is QPWOAZUYNZOGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O6S/c1-3-27-15(24)11-14(28-29(25,26)16(17,18)19)20-9(2)12(21-11)22-13(23)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate?
ethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate has a molecular weight of 433.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzamido-5-methyl-3-(trifluoromethylsulfonyloxy)pyrazine-2-carboxylate is sourced from PubChem (CID 88548149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).