1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one

C11H22N2O3S — CID 115414653

IUPAC1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one
SMILESCN1CCN(C)C(CC(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C11H22N2O3S/c1-12-5-6-13(2)10(9-12)8-11(14)4-7-17(3,15)16/h10H,4-9H2,1-3H3
InChIKeyOAAXOEYFMJNXCH-UHFFFAOYSA-N
MW262.37 g/mol
LogP-0.37
Rot. Bonds5

About 1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one

1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one (PubChem CID 115414653) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one
PubChem CID115414653
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one
SMILESCN1CCN(C)C(CC(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C11H22N2O3S/c1-12-5-6-13(2)10(9-12)8-11(14)4-7-17(3,15)16/h10H,4-9H2,1-3H3
InChIKeyOAAXOEYFMJNXCH-UHFFFAOYSA-N
XLogP-0.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one?
The IUPAC name of 1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one (CID 115414653) is 1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one?
The canonical SMILES for 1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one is CN1CCN(C)C(CC(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of 1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one?
The InChIKey is OAAXOEYFMJNXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-12-5-6-13(2)10(9-12)8-11(14)4-7-17(3,15)16/h10H,4-9H2,1-3H3.
What are the key properties of 1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one?
1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one has a molecular weight of 262.37 g/mol, XLogP of -0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylpiperazin-2-yl)-4-methylsulfonylbutan-2-one is sourced from PubChem (CID 115414653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).