acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one

C13H16N2O5S — CID 143186284

IUPACacetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCC(=O)O.Cc1ccc(S(=O)(=O)N2C=CNC(=O)C2)cc1
InChIInChI=1S/C11H12N2O3S.C2H4O2/c1-9-2-4-10(5-3-9)17(15,16)13-7-6-12-11(14)8-13;1-2(3)4/h2-7H,8H2,1H3,(H,12,14);1H3,(H,3,4)
InChIKeyQDSHNUFASGNVME-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.68
Rot. Bonds2

About acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one

acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 143186284) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Nameacetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID143186284
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Nameacetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCC(=O)O.Cc1ccc(S(=O)(=O)N2C=CNC(=O)C2)cc1
InChIInChI=1S/C11H12N2O3S.C2H4O2/c1-9-2-4-10(5-3-9)17(15,16)13-7-6-12-11(14)8-13;1-2(3)4/h2-7H,8H2,1H3,(H,12,14);1H3,(H,3,4)
InChIKeyQDSHNUFASGNVME-UHFFFAOYSA-N
XLogP0.68
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (CID 143186284) is acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is CC(=O)O.Cc1ccc(S(=O)(=O)N2C=CNC(=O)C2)cc1.
What is the InChIKey of acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is QDSHNUFASGNVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S.C2H4O2/c1-9-2-4-10(5-3-9)17(15,16)13-7-6-12-11(14)8-13;1-2(3)4/h2-7H,8H2,1H3,(H,12,14);1H3,(H,3,4).
What are the key properties of acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 312.35 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 143186284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).