methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate

C11H13F2N3O6S — CID 66639821

IUPACmethyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(C(=O)OC)S(=O)(=O)CCC(F)F
InChIInChI=1S/C11H13F2N3O6S/c1-21-10(17)8-9(15-5-4-14-8)16(11(18)22-2)23(19,20)6-3-7(12)13/h4-5,7H,3,6H2,1-2H3
InChIKeyLYEQVGCSPLEORX-UHFFFAOYSA-N
MW353.30 g/mol
LogP0.82
Rot. Bonds6

About methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate

methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate (PubChem CID 66639821) has the molecular formula C11H13F2N3O6S and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate
PubChem CID66639821
Molecular FormulaC11H13F2N3O6S
Molecular Weight353.30 g/mol
Exact Mass353.05
IUPAC Namemethyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(C(=O)OC)S(=O)(=O)CCC(F)F
InChIInChI=1S/C11H13F2N3O6S/c1-21-10(17)8-9(15-5-4-14-8)16(11(18)22-2)23(19,20)6-3-7(12)13/h4-5,7H,3,6H2,1-2H3
InChIKeyLYEQVGCSPLEORX-UHFFFAOYSA-N
XLogP0.82
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2,2-Difluoro-ethyl)-methoxycarbonylmethanesulfonyl-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623759
Methyl 3-[(4,4-difluoro-1-methoxy-1-oxobutan-2-yl)sulfonylamino]pyrazine-2-carboxylate
CID 66639651
Methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate
CID 87086382
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
Methyl 6-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
CID 66449298
Methyl 6-[ethyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
CID 66450284
Methyl 6-[methyl(3,3,3-trifluoropropyl)amino]pyrazine-2-carboxylate
CID 66451736
Methyl 6-[propyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
CID 66452050
Methyl 6-[methyl(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
CID 66456426
2-[(6-Methoxycarbonylpyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258236
3-(4,4,4-Trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid
CID 83067880

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate (CID 66639821) is methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(C(=O)OC)S(=O)(=O)CCC(F)F.
What is the InChIKey of methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate?
The InChIKey is LYEQVGCSPLEORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O6S/c1-21-10(17)8-9(15-5-4-14-8)16(11(18)22-2)23(19,20)6-3-7(12)13/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate?
methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate has a molecular weight of 353.30 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,3-difluoropropylsulfonyl(methoxycarbonyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).