methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate

C14H11F4N3O4S — CID 66639698

IUPACmethyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C14H11F4N3O4S/c1-25-13(22)11-12(20-6-5-19-11)21-26(23,24)7-8-9(14(16,17)18)3-2-4-10(8)15/h2-6H,7H2,1H3,(H,20,21)
InChIKeyAOKXYYNTKJFESU-UHFFFAOYSA-N
MW393.32 g/mol
LogP2.36
Rot. Bonds5

About methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate

methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (PubChem CID 66639698) has the molecular formula C14H11F4N3O4S and a molecular weight of 393.32 g/mol. Its IUPAC name is methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
PubChem CID66639698
Molecular FormulaC14H11F4N3O4S
Molecular Weight393.32 g/mol
Exact Mass393.04
IUPAC Namemethyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C14H11F4N3O4S/c1-25-13(22)11-12(20-6-5-19-11)21-26(23,24)7-8-9(14(16,17)18)3-2-4-10(8)15/h2-6H,7H2,1H3,(H,20,21)
InChIKeyAOKXYYNTKJFESU-UHFFFAOYSA-N
XLogP2.36
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (CID 66639698) is methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NS(=O)(=O)Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The InChIKey is AOKXYYNTKJFESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N3O4S/c1-25-13(22)11-12(20-6-5-19-11)21-26(23,24)7-8-9(14(16,17)18)3-2-4-10(8)15/h2-6H,7H2,1H3,(H,20,21).
What are the key properties of methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate has a molecular weight of 393.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).