methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate

C14H19F2N3O6S — CID 87086382

IUPACmethyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H19F2N3O6S/c1-14(2,3)25-10(20)8-26(22,23)19(7-9(15)16)12-11(13(21)24-4)17-5-6-18-12/h5-6,9H,7-8H2,1-4H3
InChIKeyQHROFLURLLCHSW-UHFFFAOYSA-N
MW395.38 g/mol
LogP1.01
Rot. Bonds7

About methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate

methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate (PubChem CID 87086382) has the molecular formula C14H19F2N3O6S and a molecular weight of 395.38 g/mol. Its IUPAC name is methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate
PubChem CID87086382
Molecular FormulaC14H19F2N3O6S
Molecular Weight395.38 g/mol
Exact Mass395.10
IUPAC Namemethyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H19F2N3O6S/c1-14(2,3)25-10(20)8-26(22,23)19(7-9(15)16)12-11(13(21)24-4)17-5-6-18-12/h5-6,9H,7-8H2,1-4H3
InChIKeyQHROFLURLLCHSW-UHFFFAOYSA-N
XLogP1.01
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate (CID 87086382) is methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate?
The InChIKey is QHROFLURLLCHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O6S/c1-14(2,3)25-10(20)8-26(22,23)19(7-9(15)16)12-11(13(21)24-4)17-5-6-18-12/h5-6,9H,7-8H2,1-4H3.
What are the key properties of methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate?
methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate has a molecular weight of 395.38 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,2-difluoroethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 87086382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).