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

C16H16F3N3O5S2 — CID 59623736

IUPACmethyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCOCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C16H16F3N3O5S2/c1-26-10-22(14-13(15(23)27-2)20-7-8-21-14)29(24,25)9-11-5-3-4-6-12(11)28-16(17,18)19/h3-8H,9-10H2,1-2H3
InChIKeyAYBVAMGIVZIFDZ-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.82
Rot. Bonds8

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

methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (PubChem CID 59623736) has the molecular formula C16H16F3N3O5S2 and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
PubChem CID59623736
Molecular FormulaC16H16F3N3O5S2
Molecular Weight451.45 g/mol
Exact Mass451.05
IUPAC Namemethyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCOCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C16H16F3N3O5S2/c1-26-10-22(14-13(15(23)27-2)20-7-8-21-14)29(24,25)9-11-5-3-4-6-12(11)28-16(17,18)19/h3-8H,9-10H2,1-2H3
InChIKeyAYBVAMGIVZIFDZ-UHFFFAOYSA-N
XLogP2.82
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-amino-6-(4-(isopropylsulfonyl)phenyl)pyrazine-2-carboxylate
CID 171784762
3-[(2-Chloro-5-trifluoromethyl-phenyl-methanesulfonyl)-ethyl-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623724
[1-Ethyl-2,2-dioxo-3-[2-(trifluoromethylsulfanyl)phenyl]pyrazino[2,3-c]thiazin-4-yl] 2-methylpropanoate
CID 59623741
3-[(2-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-difluoro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623743
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-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate
CID 66639599
Methyl 3-[[2-chloro-6-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 66639633
Methyl 3-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 66639634
Methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 66639646
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (CID 59623736) is methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is COCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccccc1SC(F)(F)F.
What is the InChIKey of methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The InChIKey is AYBVAMGIVZIFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5S2/c1-26-10-22(14-13(15(23)27-2)20-7-8-21-14)29(24,25)9-11-5-3-4-6-12(11)28-16(17,18)19/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 59623736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).