methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate

C16H16F3N3O4S2 — CID 66639750

IUPACmethyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C16H16F3N3O4S2/c1-3-22(14-13(15(23)26-2)20-8-9-21-14)28(24,25)10-11-6-4-5-7-12(11)27-16(17,18)19/h4-9H,3,10H2,1-2H3
InChIKeyHPOQKICNWPNNQF-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.23
Rot. Bonds7

About methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate

methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (PubChem CID 66639750) has the molecular formula C16H16F3N3O4S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
PubChem CID66639750
Molecular FormulaC16H16F3N3O4S2
Molecular Weight435.45 g/mol
Exact Mass435.05
IUPAC Namemethyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C16H16F3N3O4S2/c1-3-22(14-13(15(23)26-2)20-8-9-21-14)28(24,25)10-11-6-4-5-7-12(11)27-16(17,18)19/h4-9H,3,10H2,1-2H3
InChIKeyHPOQKICNWPNNQF-UHFFFAOYSA-N
XLogP3.23
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (CID 66639750) is methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is CCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccccc1SC(F)(F)F.
What is the InChIKey of methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The InChIKey is HPOQKICNWPNNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S2/c1-3-22(14-13(15(23)26-2)20-8-9-21-14)28(24,25)10-11-6-4-5-7-12(11)27-16(17,18)19/h4-9H,3,10H2,1-2H3.
What are the key properties of methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate has a molecular weight of 435.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).