3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one

C12H24N2O3S — CID 719646

IUPAC3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C12H24N2O3S/c1-4-9-18(16,17)14-7-5-13(6-8-14)12(15)10-11(2)3/h11H,4-10H2,1-3H3
InChIKeyVDSMUBVHRWJSOA-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.92
Rot. Bonds5

About 3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one

3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 719646) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID719646
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C12H24N2O3S/c1-4-9-18(16,17)14-7-5-13(6-8-14)12(15)10-11(2)3/h11H,4-10H2,1-3H3
InChIKeyVDSMUBVHRWJSOA-UHFFFAOYSA-N
XLogP0.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one (CID 719646) is 3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one is CCCS(=O)(=O)N1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is VDSMUBVHRWJSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-4-9-18(16,17)14-7-5-13(6-8-14)12(15)10-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 276.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 719646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).