methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

C16H13BrF5N3O4S — CID 87086605

IUPACmethyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H13BrF5N3O4S/c1-29-15(26)13-14(24-5-4-23-13)25(7-12(18)19)30(27,28)8-9-6-10(16(20,21)22)2-3-11(9)17/h2-6,12H,7-8H2,1H3
InChIKeyNWZLTGGHMSPRTD-UHFFFAOYSA-N
MW518.26 g/mol
LogP3.65
Rot. Bonds7

About methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (PubChem CID 87086605) has the molecular formula C16H13BrF5N3O4S and a molecular weight of 518.26 g/mol. Its IUPAC name is methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
PubChem CID87086605
Molecular FormulaC16H13BrF5N3O4S
Molecular Weight518.26 g/mol
Exact Mass516.97
IUPAC Namemethyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H13BrF5N3O4S/c1-29-15(26)13-14(24-5-4-23-13)25(7-12(18)19)30(27,28)8-9-6-10(16(20,21)22)2-3-11(9)17/h2-6,12H,7-8H2,1H3
InChIKeyNWZLTGGHMSPRTD-UHFFFAOYSA-N
XLogP3.65
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.26
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate with MolForge

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Related Compounds

3-[(2-Chloro-5-trifluoromethyl-phenyl-methanesulfonyl)-ethyl-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623724
Methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 59623736
3-[(2-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-difluoro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623743
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-chloro-5-(trifluoromethyl)phenyl]methylsulfonyl-methylamino]pyrazine-2-carboxylate
CID 66639711

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (CID 87086605) is methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The InChIKey is NWZLTGGHMSPRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF5N3O4S/c1-29-15(26)13-14(24-5-4-23-13)25(7-12(18)19)30(27,28)8-9-6-10(16(20,21)22)2-3-11(9)17/h2-6,12H,7-8H2,1H3.
What are the key properties of methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate has a molecular weight of 518.26 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 87086605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).