1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine

C13H26ClN3O2S — CID 79622215

IUPAC1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
SMILESCS(=O)(=O)N1CCCC(CN2CCN(CCCl)CC2)C1
InChIInChI=1S/C13H26ClN3O2S/c1-20(18,19)17-5-2-3-13(12-17)11-16-9-7-15(6-4-14)8-10-16/h13H,2-12H2,1H3
InChIKeyVFFVVHBFPIVKHM-UHFFFAOYSA-N
MW323.89 g/mol
LogP0.51
Rot. Bonds5

About 1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine

1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine (PubChem CID 79622215) has the molecular formula C13H26ClN3O2S and a molecular weight of 323.89 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
PubChem CID79622215
Molecular FormulaC13H26ClN3O2S
Molecular Weight323.89 g/mol
Exact Mass323.14
IUPAC Name1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
SMILESCS(=O)(=O)N1CCCC(CN2CCN(CCCl)CC2)C1
InChIInChI=1S/C13H26ClN3O2S/c1-20(18,19)17-5-2-3-13(12-17)11-16-9-7-15(6-4-14)8-10-16/h13H,2-12H2,1H3
InChIKeyVFFVVHBFPIVKHM-UHFFFAOYSA-N
XLogP0.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
3-[[4-(1-chloroethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838056
1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79612100
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838284
3-(4-chlorobutyl)-1-methylsulfonylpiperidine
CID 79622058
3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
CID 119924247
[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
tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate
CID 95972827

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine?
The IUPAC name of 1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine (CID 79622215) is 1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine is CS(=O)(=O)N1CCCC(CN2CCN(CCCl)CC2)C1.
What is the InChIKey of 1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine?
The InChIKey is VFFVVHBFPIVKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClN3O2S/c1-20(18,19)17-5-2-3-13(12-17)11-16-9-7-15(6-4-14)8-10-16/h13H,2-12H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine?
1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine has a molecular weight of 323.89 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine is sourced from PubChem (CID 79622215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).