3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride

C13H27ClN4O3S — CID 120980697

IUPAC3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCCS(=O)(=O)N1CCN(CCC(=O)N2CCNCC2)CC1.Cl
InChIInChI=1S/C13H26N4O3S.ClH/c1-2-21(19,20)17-11-9-15(10-12-17)6-3-13(18)16-7-4-14-5-8-16;/h14H,2-12H2,1H3;1H
InChIKeyQYNZDRWCQUTZQT-UHFFFAOYSA-N
MW354.90 g/mol
LogP-0.80
Rot. Bonds5

About 3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride

3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 120980697) has the molecular formula C13H27ClN4O3S and a molecular weight of 354.90 g/mol. Its IUPAC name is 3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID120980697
Molecular FormulaC13H27ClN4O3S
Molecular Weight354.90 g/mol
Exact Mass354.15
IUPAC Name3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCCS(=O)(=O)N1CCN(CCC(=O)N2CCNCC2)CC1.Cl
InChIInChI=1S/C13H26N4O3S.ClH/c1-2-21(19,20)17-11-9-15(10-12-17)6-3-13(18)16-7-4-14-5-8-16;/h14H,2-12H2,1H3;1H
InChIKeyQYNZDRWCQUTZQT-UHFFFAOYSA-N
XLogP-0.80
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-(3-oxo-3-piperazin-1-ylpropyl)piperazine-1-carboxamide;hydrochloride
CID 120980560
3-(4-ethyl-4-methylpiperidin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981416
1-(4-methylpiperazin-1-yl)-3-piperazin-1-ylpropan-1-one
CID 22120281
1-piperazin-1-yl-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 120982459
1-piperazin-1-ylbutan-1-one;hydrochloride
CID 67460380
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 62543259
1-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 178104609
1-morpholin-4-yl-3-piperazin-1-ylpropan-1-one;dihydrochloride
CID 53415361
methyl 3-(4-ethylsulfonylpiperazin-1-yl)propanoate
CID 47812170
3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-1-piperazin-1-ylpropan-1-one
CID 120981963
3-[4-(diethylaminomethyl)piperidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982442
5-[4-(3-oxo-3-piperazin-1-ylpropyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 120981052

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 120980697) is 3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride is CCS(=O)(=O)N1CCN(CCC(=O)N2CCNCC2)CC1.Cl.
What is the InChIKey of 3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is QYNZDRWCQUTZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S.ClH/c1-2-21(19,20)17-11-9-15(10-12-17)6-3-13(18)16-7-4-14-5-8-16;/h14H,2-12H2,1H3;1H.
What are the key properties of 3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 354.90 g/mol, XLogP of -0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 120980697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).