3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one

C9H16N2O4S — CID 63938495

IUPAC3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C9H16N2O4S/c1-9(2)8(13)10-4-5-11(9)7(12)6-16(3,14)15/h4-6H2,1-3H3,(H,10,13)
InChIKeyKTKWJZBLUWASQG-UHFFFAOYSA-N
MW248.30 g/mol
LogP-1.23
Rot. Bonds2

About 3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one

3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one (PubChem CID 63938495) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
PubChem CID63938495
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C9H16N2O4S/c1-9(2)8(13)10-4-5-11(9)7(12)6-16(3,14)15/h4-6H2,1-3H3,(H,10,13)
InChIKeyKTKWJZBLUWASQG-UHFFFAOYSA-N
XLogP-1.23
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one (CID 63938495) is 3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one is CC1(C)C(=O)NCCN1C(=O)CS(C)(=O)=O.
What is the InChIKey of 3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one?
The InChIKey is KTKWJZBLUWASQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-9(2)8(13)10-4-5-11(9)7(12)6-16(3,14)15/h4-6H2,1-3H3,(H,10,13).
What are the key properties of 3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one?
3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one has a molecular weight of 248.30 g/mol, XLogP of -1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one is sourced from PubChem (CID 63938495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).