2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine

C16H24BrNO2S — CID 80655620

IUPAC2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine
SMILESCCCS(=O)(=O)c1ccc(N2CCCCC2CCBr)cc1
InChIInChI=1S/C16H24BrNO2S/c1-2-13-21(19,20)16-8-6-15(7-9-16)18-12-4-3-5-14(18)10-11-17/h6-9,14H,2-5,10-13H2,1H3
InChIKeyQGCOKYYTDKTFQF-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.01
Rot. Bonds6

About 2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine

2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine (PubChem CID 80655620) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine
PubChem CID80655620
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Name2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine
SMILESCCCS(=O)(=O)c1ccc(N2CCCCC2CCBr)cc1
InChIInChI=1S/C16H24BrNO2S/c1-2-13-21(19,20)16-8-6-15(7-9-16)18-12-4-3-5-14(18)10-11-17/h6-9,14H,2-5,10-13H2,1H3
InChIKeyQGCOKYYTDKTFQF-UHFFFAOYSA-N
XLogP4.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[1-(4-propylsulfonylphenyl)pyrrolidin-2-yl]methanamine
CID 62587078
3-(2-bromoethyl)-1-(4-propylsulfonylphenyl)pyrrolidine
CID 114800832
4-[2-(2-hydroxyethyl)piperidin-1-yl]-N-methylbenzenesulfonamide
CID 61146694
N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine
CID 62592530
N-ethyl-4-[2-(methylaminomethyl)piperidin-1-yl]benzenesulfonamide
CID 63253614
3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine
CID 80667428
N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]cyclopropanamine
CID 62592004
(3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599181
4-(2-butylazepan-1-yl)aniline
CID 23103802
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 91451326
2-(bromomethyl)-1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidine
CID 80667640
2-[2-(4-fluorophenyl)sulfonylethyl]-1-methylpiperidine
CID 114015298

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine?
The IUPAC name of 2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine (CID 80655620) is 2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine is CCCS(=O)(=O)c1ccc(N2CCCCC2CCBr)cc1.
What is the InChIKey of 2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine?
The InChIKey is QGCOKYYTDKTFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-2-13-21(19,20)16-8-6-15(7-9-16)18-12-4-3-5-14(18)10-11-17/h6-9,14H,2-5,10-13H2,1H3.
What are the key properties of 2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine?
2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine has a molecular weight of 374.34 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine is sourced from PubChem (CID 80655620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).