1-(4-methylsulfonylpiperazin-1-yl)butan-1-one

C9H18N2O3S — CID 2971308

IUPAC1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-3-4-9(12)10-5-7-11(8-6-10)15(2,13)14/h3-8H2,1-2H3
InChIKeyJDAFOUIKRLGDMK-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.11
Rot. Bonds3

About 1-(4-methylsulfonylpiperazin-1-yl)butan-1-one

1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 2971308) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID2971308
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-3-4-9(12)10-5-7-11(8-6-10)15(2,13)14/h3-8H2,1-2H3
InChIKeyJDAFOUIKRLGDMK-UHFFFAOYSA-N
XLogP-0.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (CID 2971308) is 1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)butan-1-one is CCCC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is JDAFOUIKRLGDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-3-4-9(12)10-5-7-11(8-6-10)15(2,13)14/h3-8H2,1-2H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
1-(4-methylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 234.32 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 2971308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).