methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate

C11H13F2N3O6S — CID 66639651

IUPACmethyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)C(CC(F)F)C(=O)OC
InChIInChI=1S/C11H13F2N3O6S/c1-21-10(17)6(5-7(12)13)23(19,20)16-9-8(11(18)22-2)14-3-4-15-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyLBNBBSDFHXPDPJ-UHFFFAOYSA-N
MW353.30 g/mol
LogP0.20
Rot. Bonds7

About methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate

methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate (PubChem CID 66639651) has the molecular formula C11H13F2N3O6S and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate
PubChem CID66639651
Molecular FormulaC11H13F2N3O6S
Molecular Weight353.30 g/mol
Exact Mass353.05
IUPAC Namemethyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)C(CC(F)F)C(=O)OC
InChIInChI=1S/C11H13F2N3O6S/c1-21-10(17)6(5-7(12)13)23(19,20)16-9-8(11(18)22-2)14-3-4-15-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyLBNBBSDFHXPDPJ-UHFFFAOYSA-N
XLogP0.20
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate with MolForge

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Related Compounds

Ethyl 3-amino-5-(trifluoromethyl)pyrazine-2-carboxylate
CID 58442356
3-[(2,2-Difluoro-ethyl)-methoxycarbonylmethanesulfonyl-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623759
3-[(2,2-Difluoro-ethyl)-methoxycarbonyl-methanesulfonyl-amino]-pyrazine-2-carboxylic acid methyl ester
CID 66639821
Methyl 3-amino-6-(trifluoromethyl)pyrazine-2-carboxylate
CID 70700533
Methyl 3-amino-5-(trifluoromethyl)pyrazine-2-carboxylate
CID 84724731
Methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate
CID 87086382
Methyl 3-(2,2-difluoroethylamino)pyrazine-2-carboxylate
CID 88901263
Ethyl 3-amino-6-(trifluoromethyl)pyrazine-2-carboxylate
CID 91884487
Methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfinylamino]pyrazine-2-carboxylate
CID 143805329
2,2-Difluoroethyl trifluoromethanesulfonate;methyl 3-[2,2-difluoroethyl-(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate;methyl 3-[(2-methoxy-2-oxoethyl)sulfonylamino]pyrazine-2-carboxylate
CID 160792047
Ethane;methyl 3-amino-6-(trifluoromethyl)pyrazine-2-carboxylate
CID 177973035
3-(Trifluoromethylsulfonylamino)pyrazine-2-carboxylic acid
CID 63259740

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate (CID 66639651) is methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NS(=O)(=O)C(CC(F)F)C(=O)OC.
What is the InChIKey of methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate?
The InChIKey is LBNBBSDFHXPDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O6S/c1-21-10(17)6(5-7(12)13)23(19,20)16-9-8(11(18)22-2)14-3-4-15-9/h3-4,6-7H,5H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate?
methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate has a molecular weight of 353.30 g/mol, XLogP of 0.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).