2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C16H21N3O4S — CID 50969988

IUPAC2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCN3CCNC(=O)C3C2)cc1
InChIInChI=1S/C16H21N3O4S/c1-24(22,23)13-4-2-12(3-5-13)10-15(20)19-9-8-18-7-6-17-16(21)14(18)11-19/h2-5,14H,6-11H2,1H3,(H,17,21)
InChIKeyUQJSJFIJCCHCDC-UHFFFAOYSA-N
MW351.43 g/mol
LogP-0.72
Rot. Bonds3

About 2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 50969988) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID50969988
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCN3CCNC(=O)C3C2)cc1
InChIInChI=1S/C16H21N3O4S/c1-24(22,23)13-4-2-12(3-5-13)10-15(20)19-9-8-18-7-6-17-16(21)14(18)11-19/h2-5,14H,6-11H2,1H3,(H,17,21)
InChIKeyUQJSJFIJCCHCDC-UHFFFAOYSA-N
XLogP-0.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of 2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 50969988) is 2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for 2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for 2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is CS(=O)(=O)c1ccc(CC(=O)N2CCN3CCNC(=O)C3C2)cc1.
What is the InChIKey of 2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is UQJSJFIJCCHCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-24(22,23)13-4-2-12(3-5-13)10-15(20)19-9-8-18-7-6-17-16(21)14(18)11-19/h2-5,14H,6-11H2,1H3,(H,17,21).
What are the key properties of 2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 351.43 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylphenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 50969988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).