3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride

C13H28ClN3O2S — CID 119924247

IUPAC3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
SMILESCC1CN(CC2CCCN(S(C)(=O)=O)C2)CC(C)N1.Cl
InChIInChI=1S/C13H27N3O2S.ClH/c1-11-7-15(8-12(2)14-11)9-13-5-4-6-16(10-13)19(3,17)18;/h11-14H,4-10H2,1-3H3;1H
InChIKeyXWDQSRLCNUNLNU-UHFFFAOYSA-N
MW325.91 g/mol
LogP0.76
Rot. Bonds3

About 3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride

3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride (PubChem CID 119924247) has the molecular formula C13H28ClN3O2S and a molecular weight of 325.91 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
PubChem CID119924247
Molecular FormulaC13H28ClN3O2S
Molecular Weight325.91 g/mol
Exact Mass325.16
IUPAC Name3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
SMILESCC1CN(CC2CCCN(S(C)(=O)=O)C2)CC(C)N1.Cl
InChIInChI=1S/C13H27N3O2S.ClH/c1-11-7-15(8-12(2)14-11)9-13-5-4-6-16(10-13)19(3,17)18;/h11-14H,4-10H2,1-3H3;1H
InChIKeyXWDQSRLCNUNLNU-UHFFFAOYSA-N
XLogP0.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918136
4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-3-amine
CID 79612398
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79622215
1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79612100
3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838284
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79612897
3-[[4-(1-chloroethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838056
2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine
CID 81212973

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride (CID 119924247) is 3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride is CC1CN(CC2CCCN(S(C)(=O)=O)C2)CC(C)N1.Cl.
What is the InChIKey of 3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride?
The InChIKey is XWDQSRLCNUNLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S.ClH/c1-11-7-15(8-12(2)14-11)9-13-5-4-6-16(10-13)19(3,17)18;/h11-14H,4-10H2,1-3H3;1H.
What are the key properties of 3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride?
3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride has a molecular weight of 325.91 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 119924247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).