3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one

C12H13N3O3S — CID 115657069

IUPAC3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one
SMILESCS(=O)(=O)c1ccc(CNc2ncc[nH]c2=O)cc1
InChIInChI=1S/C12H13N3O3S/c1-19(17,18)10-4-2-9(3-5-10)8-15-11-12(16)14-7-6-13-11/h2-7H,8H2,1H3,(H,13,15)(H,14,16)
InChIKeyJYFXEJKJAKEHCL-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.79
Rot. Bonds4

About 3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one

3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one (PubChem CID 115657069) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one
PubChem CID115657069
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one
SMILESCS(=O)(=O)c1ccc(CNc2ncc[nH]c2=O)cc1
InChIInChI=1S/C12H13N3O3S/c1-19(17,18)10-4-2-9(3-5-10)8-15-11-12(16)14-7-6-13-11/h2-7H,8H2,1H3,(H,13,15)(H,14,16)
InChIKeyJYFXEJKJAKEHCL-UHFFFAOYSA-N
XLogP0.79
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one?
The IUPAC name of 3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one (CID 115657069) is 3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one?
The canonical SMILES for 3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one is CS(=O)(=O)c1ccc(CNc2ncc[nH]c2=O)cc1.
What is the InChIKey of 3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one?
The InChIKey is JYFXEJKJAKEHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-19(17,18)10-4-2-9(3-5-10)8-15-11-12(16)14-7-6-13-11/h2-7H,8H2,1H3,(H,13,15)(H,14,16).
What are the key properties of 3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one?
3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one has a molecular weight of 279.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one is sourced from PubChem (CID 115657069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).