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

C16H14F5N3O4S — CID 87086466

IUPACmethyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H14F5N3O4S/c1-28-15(25)13-14(23-7-6-22-13)24(8-12(17)18)29(26,27)9-10-4-2-3-5-11(10)16(19,20)21/h2-7,12H,8-9H2,1H3
InChIKeyFYJBDAMZGRZDGU-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.88
Rot. Bonds7

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

methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (PubChem CID 87086466) has the molecular formula C16H14F5N3O4S and a molecular weight of 439.36 g/mol. Its IUPAC name is methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
PubChem CID87086466
Molecular FormulaC16H14F5N3O4S
Molecular Weight439.36 g/mol
Exact Mass439.06
IUPAC Namemethyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H14F5N3O4S/c1-28-15(25)13-14(23-7-6-22-13)24(8-12(17)18)29(26,27)9-10-4-2-3-5-11(10)16(19,20)21/h2-7,12H,8-9H2,1H3
InChIKeyFYJBDAMZGRZDGU-UHFFFAOYSA-N
XLogP2.88
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-Chloro-5-trifluoromethyl-phenylmethanesulfonylamino)-pyrazine-2-carboxylic acid methyl ester
CID 59623721
3-[(2-Chloro-5-trifluoromethyl-phenyl-methanesulfonyl)-ethyl-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623724
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 59623733
Methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 59623736
Methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
CID 59623737
3-[(2-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-difluoro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623743
3-[(2-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-dichloro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623750
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate
CID 59623764
Methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 59623769
Methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639547
Methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate
CID 66639599
Methyl 3-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 66639633

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (CID 87086466) is methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The InChIKey is FYJBDAMZGRZDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N3O4S/c1-28-15(25)13-14(23-7-6-22-13)24(8-12(17)18)29(26,27)9-10-4-2-3-5-11(10)16(19,20)21/h2-7,12H,8-9H2,1H3.
What are the key properties of methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate has a molecular weight of 439.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,2-difluoroethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 87086466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).