methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate

C14H12F3N3O4S2 — CID 59623769

IUPACmethyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C14H12F3N3O4S2/c1-24-13(21)11-12(19-7-6-18-11)20-26(22,23)8-9-4-2-3-5-10(9)25-14(15,16)17/h2-7H,8H2,1H3,(H,19,20)
InChIKeyLWBPFFGSZLRZPG-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.82
Rot. Bonds6

About methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate

methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (PubChem CID 59623769) has the molecular formula C14H12F3N3O4S2 and a molecular weight of 407.40 g/mol. Its IUPAC name is methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
PubChem CID59623769
Molecular FormulaC14H12F3N3O4S2
Molecular Weight407.40 g/mol
Exact Mass407.02
IUPAC Namemethyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C14H12F3N3O4S2/c1-24-13(21)11-12(19-7-6-18-11)20-26(22,23)8-9-4-2-3-5-10(9)25-14(15,16)17/h2-7H,8H2,1H3,(H,19,20)
InChIKeyLWBPFFGSZLRZPG-UHFFFAOYSA-N
XLogP2.82
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (CID 59623769) is methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NS(=O)(=O)Cc1ccccc1SC(F)(F)F.
What is the InChIKey of methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The InChIKey is LWBPFFGSZLRZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4S2/c1-24-13(21)11-12(19-7-6-18-11)20-26(22,23)8-9-4-2-3-5-10(9)25-14(15,16)17/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate has a molecular weight of 407.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 59623769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).