1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one

C10H20N2O3S — CID 79658884

IUPAC1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one
SMILESCN1CCN(C)C(C(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C10H20N2O3S/c1-11-5-6-12(2)9(8-11)10(13)4-7-16(3,14)15/h9H,4-8H2,1-3H3
InChIKeyHPGUAZUTOXGOHK-UHFFFAOYSA-N
MW248.35 g/mol
LogP-0.76
Rot. Bonds4

About 1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one

1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one (PubChem CID 79658884) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one
PubChem CID79658884
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one
SMILESCN1CCN(C)C(C(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C10H20N2O3S/c1-11-5-6-12(2)9(8-11)10(13)4-7-16(3,14)15/h9H,4-8H2,1-3H3
InChIKeyHPGUAZUTOXGOHK-UHFFFAOYSA-N
XLogP-0.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,4-dimethylpiperazin-2-yl)undecan-1-one
CID 79659640
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-one
CID 79968625
1-(1,4-dimethylpiperazin-2-yl)-3-methylbutan-1-one
CID 79659387
1-(1,4-dimethylpiperazin-2-yl)-3-phenylpropan-1-one
CID 79659303
2-(2-bicyclo[2.2.1]heptanyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone
CID 79658810
1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one
CID 131684083
1-(1,4-dimethylpiperazin-2-yl)-2-(1,3-thiazol-2-yl)ethanone
CID 79824120
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
2-(3,4-dichlorophenyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone
CID 79658392
1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
CID 89049382
1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one
CID 114969604
1,4-dimethylpiperazine-2-carboximidamide
CID 79662206

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one (CID 79658884) is 1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one is CN1CCN(C)C(C(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of 1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is HPGUAZUTOXGOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-11-5-6-12(2)9(8-11)10(13)4-7-16(3,14)15/h9H,4-8H2,1-3H3.
What are the key properties of 1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one?
1-(1,4-dimethylpiperazin-2-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 248.35 g/mol, XLogP of -0.76, 4 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)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 79658884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).