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

C12H24N2O3S — CID 79658800

IUPAC1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1CN(C)CCN1C
InChIInChI=1S/C12H24N2O3S/c1-4-18(16,17)9-5-6-12(15)11-10-13(2)7-8-14(11)3/h11H,4-10H2,1-3H3
InChIKeyPNTNOKTWWGZWGK-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.02
Rot. Bonds6

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

1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one (PubChem CID 79658800) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one
PubChem CID79658800
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1CN(C)CCN1C
InChIInChI=1S/C12H24N2O3S/c1-4-18(16,17)9-5-6-12(15)11-10-13(2)7-8-14(11)3/h11H,4-10H2,1-3H3
InChIKeyPNTNOKTWWGZWGK-UHFFFAOYSA-N
XLogP0.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.02
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-ethylsulfonylbutan-1-one?
The IUPAC name of 1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one (CID 79658800) is 1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)C1CN(C)CCN1C.
What is the InChIKey of 1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one?
The InChIKey is PNTNOKTWWGZWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-4-18(16,17)9-5-6-12(15)11-10-13(2)7-8-14(11)3/h11H,4-10H2,1-3H3.
What are the key properties of 1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one?
1-(1,4-dimethylpiperazin-2-yl)-4-ethylsulfonylbutan-1-one has a molecular weight of 276.40 g/mol, XLogP of 0.02, 6 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-ethylsulfonylbutan-1-one is sourced from PubChem (CID 79658800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).