methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate

C16H15F4N3O4S — CID 66639797

IUPACmethyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C16H15F4N3O4S/c1-3-23(14-13(15(24)27-2)21-7-8-22-14)28(25,26)9-10-11(16(18,19)20)5-4-6-12(10)17/h4-8H,3,9H2,1-2H3
InChIKeyBWINCTJSOLJYBA-UHFFFAOYSA-N
MW421.37 g/mol
LogP2.78
Rot. Bonds6

About methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate

methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (PubChem CID 66639797) has the molecular formula C16H15F4N3O4S and a molecular weight of 421.37 g/mol. Its IUPAC name is methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
PubChem CID66639797
Molecular FormulaC16H15F4N3O4S
Molecular Weight421.37 g/mol
Exact Mass421.07
IUPAC Namemethyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C16H15F4N3O4S/c1-3-23(14-13(15(24)27-2)21-7-8-22-14)28(25,26)9-10-11(16(18,19)20)5-4-6-12(10)17/h4-8H,3,9H2,1-2H3
InChIKeyBWINCTJSOLJYBA-UHFFFAOYSA-N
XLogP2.78
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (CID 66639797) is methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is CCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The InChIKey is BWINCTJSOLJYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O4S/c1-3-23(14-13(15(24)27-2)21-7-8-22-14)28(25,26)9-10-11(16(18,19)20)5-4-6-12(10)17/h4-8H,3,9H2,1-2H3.
What are the key properties of methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate has a molecular weight of 421.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).