3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine

C16H24ClNO2S — CID 63390486

IUPAC3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine
SMILESCCCS(=O)(=O)c1ccccc1N1CCCC(CCCl)C1
InChIInChI=1S/C16H24ClNO2S/c1-2-12-21(19,20)16-8-4-3-7-15(16)18-11-5-6-14(13-18)9-10-17/h3-4,7-8,14H,2,5-6,9-13H2,1H3
InChIKeyWOZNZBVKMDCSFN-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.72
Rot. Bonds6

About 3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine

3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine (PubChem CID 63390486) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine
PubChem CID63390486
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine
SMILESCCCS(=O)(=O)c1ccccc1N1CCCC(CCCl)C1
InChIInChI=1S/C16H24ClNO2S/c1-2-12-21(19,20)16-8-4-3-7-15(16)18-11-5-6-14(13-18)9-10-17/h3-4,7-8,14H,2,5-6,9-13H2,1H3
InChIKeyWOZNZBVKMDCSFN-UHFFFAOYSA-N
XLogP3.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine?
The IUPAC name of 3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine (CID 63390486) is 3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine is CCCS(=O)(=O)c1ccccc1N1CCCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine?
The InChIKey is WOZNZBVKMDCSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-2-12-21(19,20)16-8-4-3-7-15(16)18-11-5-6-14(13-18)9-10-17/h3-4,7-8,14H,2,5-6,9-13H2,1H3.
What are the key properties of 3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine?
3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine has a molecular weight of 329.89 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine is sourced from PubChem (CID 63390486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).