methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate

C13H12N2O4S — CID 102264521

IUPACmethyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(S(=O)(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C13H12N2O4S/c1-9-3-5-10(6-4-9)20(17,18)12-8-14-11(7-15-12)13(16)19-2/h3-8H,1-2H3
InChIKeyYRZZUZLGAODNME-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.40
Rot. Bonds3

About methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate

methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate (PubChem CID 102264521) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate
PubChem CID102264521
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Namemethyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(S(=O)(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C13H12N2O4S/c1-9-3-5-10(6-4-9)20(17,18)12-8-14-11(7-15-12)13(16)19-2/h3-8H,1-2H3
InChIKeyYRZZUZLGAODNME-UHFFFAOYSA-N
XLogP1.40
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate (CID 102264521) is methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate is COC(=O)c1cnc(S(=O)(=O)c2ccc(C)cc2)cn1.
What is the InChIKey of methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate?
The InChIKey is YRZZUZLGAODNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-9-3-5-10(6-4-9)20(17,18)12-8-14-11(7-15-12)13(16)19-2/h3-8H,1-2H3.
What are the key properties of methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate?
methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate has a molecular weight of 292.32 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)sulfonylpyrazine-2-carboxylate is sourced from PubChem (CID 102264521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).