methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate

C15H14F3N3O4S — CID 66639671

IUPACmethyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1cc(C)ccc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O4S/c1-9-3-4-11(15(16,17)18)10(7-9)8-26(23,24)21-13-12(14(22)25-2)19-5-6-20-13/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyCLIUJJMCOUGSRP-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.53
Rot. Bonds5

About methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate

methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (PubChem CID 66639671) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
PubChem CID66639671
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Namemethyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1cc(C)ccc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O4S/c1-9-3-4-11(15(16,17)18)10(7-9)8-26(23,24)21-13-12(14(22)25-2)19-5-6-20-13/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyCLIUJJMCOUGSRP-UHFFFAOYSA-N
XLogP2.53
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (CID 66639671) is methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NS(=O)(=O)Cc1cc(C)ccc1C(F)(F)F.
What is the InChIKey of methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The InChIKey is CLIUJJMCOUGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c1-9-3-4-11(15(16,17)18)10(7-9)8-26(23,24)21-13-12(14(22)25-2)19-5-6-20-13/h3-7H,8H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).