methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate

C16H16F3N3O5S2 — CID 66639599

IUPACmethyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NCOCS(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C16H16F3N3O5S2/c1-26-15(23)13-14(21-7-6-20-13)22-9-27-10-29(24,25)8-11-4-2-3-5-12(11)28-16(17,18)19/h2-7H,8-10H2,1H3,(H,21,22)
InChIKeyPBDFELPNTTZXJL-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.83
Rot. Bonds9

About methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate

methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate (PubChem CID 66639599) has the molecular formula C16H16F3N3O5S2 and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate
PubChem CID66639599
Molecular FormulaC16H16F3N3O5S2
Molecular Weight451.45 g/mol
Exact Mass451.05
IUPAC Namemethyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NCOCS(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C16H16F3N3O5S2/c1-26-15(23)13-14(21-7-6-20-13)22-9-27-10-29(24,25)8-11-4-2-3-5-12(11)28-16(17,18)19/h2-7H,8-10H2,1H3,(H,21,22)
InChIKeyPBDFELPNTTZXJL-UHFFFAOYSA-N
XLogP2.83
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-amino-6-(4-(methylsulfonyl)phenyl)pyrazine-2-carboxylate
CID 51000410
Methyl 3-amino-6-(4-(isopropylsulfonyl)phenyl)pyrazine-2-carboxylate
CID 171784762
Methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 59623736
[1-Ethyl-2,2-dioxo-3-[2-(trifluoromethylsulfanyl)phenyl]pyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate
CID 59623741
Methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 59623769
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-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-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639709
Methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfonylmethylamino]pyrazine-2-carboxylate
CID 66639710
Methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639721

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate (CID 66639599) is methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NCOCS(=O)(=O)Cc1ccccc1SC(F)(F)F.
What is the InChIKey of methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate?
The InChIKey is PBDFELPNTTZXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5S2/c1-26-15(23)13-14(21-7-6-20-13)22-9-27-10-29(24,25)8-11-4-2-3-5-12(11)28-16(17,18)19/h2-7H,8-10H2,1H3,(H,21,22).
What are the key properties of methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate?
methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).