methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate

C14H11BrF3N3O4S — CID 66639703

IUPACmethyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H11BrF3N3O4S/c1-25-13(22)11-12(20-5-4-19-11)21-26(23,24)7-8-2-3-9(15)6-10(8)14(16,17)18/h2-6H,7H2,1H3,(H,20,21)
InChIKeyPCCRWIAMANAISY-UHFFFAOYSA-N
MW454.22 g/mol
LogP2.99
Rot. Bonds5

About methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate

methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (PubChem CID 66639703) has the molecular formula C14H11BrF3N3O4S and a molecular weight of 454.22 g/mol. Its IUPAC name is methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
PubChem CID66639703
Molecular FormulaC14H11BrF3N3O4S
Molecular Weight454.22 g/mol
Exact Mass452.96
IUPAC Namemethyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H11BrF3N3O4S/c1-25-13(22)11-12(20-5-4-19-11)21-26(23,24)7-8-2-3-9(15)6-10(8)14(16,17)18/h2-6H,7H2,1H3,(H,20,21)
InChIKeyPCCRWIAMANAISY-UHFFFAOYSA-N
XLogP2.99
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.22
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 59623769
Methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 66639647
Methyl 3-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639671
Methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 66639696
Methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 66639697
Methyl 3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639698
Methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 66639701
Methyl 3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639709
Methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639721
Methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639735
Methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639744
Methyl 3-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639749

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate (CID 66639703) is methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NS(=O)(=O)Cc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
The InChIKey is PCCRWIAMANAISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N3O4S/c1-25-13(22)11-12(20-5-4-19-11)21-26(23,24)7-8-2-3-9(15)6-10(8)14(16,17)18/h2-6H,7H2,1H3,(H,20,21).
What are the key properties of methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate?
methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate has a molecular weight of 454.22 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).