methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

C15H13Br2F2N3O4S — CID 87086609

IUPACmethyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1c(Br)cccc1Br
InChIInChI=1S/C15H13Br2F2N3O4S/c1-26-15(23)13-14(21-6-5-20-13)22(7-12(18)19)27(24,25)8-9-10(16)3-2-4-11(9)17/h2-6,12H,7-8H2,1H3
InChIKeyLWLZVKDWDALGIX-UHFFFAOYSA-N
MW529.16 g/mol
LogP3.39
Rot. Bonds7

About methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (PubChem CID 87086609) has the molecular formula C15H13Br2F2N3O4S and a molecular weight of 529.16 g/mol. Its IUPAC name is methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
PubChem CID87086609
Molecular FormulaC15H13Br2F2N3O4S
Molecular Weight529.16 g/mol
Exact Mass526.90
IUPAC Namemethyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1c(Br)cccc1Br
InChIInChI=1S/C15H13Br2F2N3O4S/c1-26-15(23)13-14(21-6-5-20-13)22(7-12(18)19)27(24,25)8-9-10(16)3-2-4-11(9)17/h2-6,12H,7-8H2,1H3
InChIKeyLWLZVKDWDALGIX-UHFFFAOYSA-N
XLogP3.39
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.16
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate with MolForge

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Related Compounds

Methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 59623736
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate
CID 59623764
Methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 66639647
Ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 66639656
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-[[4-bromo-2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639703
Methyl 3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639709
Methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639721

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (CID 87086609) is methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1c(Br)cccc1Br.
What is the InChIKey of methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The InChIKey is LWLZVKDWDALGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2N3O4S/c1-26-15(23)13-14(21-6-5-20-13)22(7-12(18)19)27(24,25)8-9-10(16)3-2-4-11(9)17/h2-6,12H,7-8H2,1H3.
What are the key properties of methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate has a molecular weight of 529.16 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-dibromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 87086609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).