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

C16H24BrNO2S — CID 106838640

IUPAC4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine
SMILESCCCS(=O)(=O)c1ccccc1N1CCC(C(C)Br)CC1
InChIInChI=1S/C16H24BrNO2S/c1-3-12-21(19,20)16-7-5-4-6-15(16)18-10-8-14(9-11-18)13(2)17/h4-7,13-14H,3,8-12H2,1-2H3
InChIKeyFXBDLPRWTULQMT-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.87
Rot. Bonds5

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

4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine (PubChem CID 106838640) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine
PubChem CID106838640
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Name4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine
SMILESCCCS(=O)(=O)c1ccccc1N1CCC(C(C)Br)CC1
InChIInChI=1S/C16H24BrNO2S/c1-3-12-21(19,20)16-7-5-4-6-15(16)18-10-8-14(9-11-18)13(2)17/h4-7,13-14H,3,8-12H2,1-2H3
InChIKeyFXBDLPRWTULQMT-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.87
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

1-[1-(2-propylsulfonylphenyl)piperidin-4-yl]ethanol
CID 106837320
1-[1-(2-propylsulfonylphenyl)piperidin-3-yl]ethanamine
CID 63852987
3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine
CID 114800733
[4-methyl-1-(2-propylsulfonylphenyl)piperidin-3-yl]methanamine
CID 114961634
3,5-dimethyl-1-(2-propylsulfonylphenyl)piperazine
CID 62585382
1-(2-chloroethyl)-4-(2-propylsulfonylphenyl)piperazine
CID 63392531
3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine
CID 63390486
N-ethyl-1-(2-ethylsulfonylphenyl)piperidin-4-amine
CID 60807769
N-methyl-1-[1-(2-propylsulfonylphenyl)piperidin-3-yl]methanamine
CID 61204074
4-(2-methylpropyl)-1-(2-methylsulfonylphenyl)piperidine
CID 133363037
1-[1-(2-ethylsulfonylphenyl)piperidin-4-yl]ethanone
CID 63844803
N-methyl-1-[1-(2-methylsulfonylphenyl)piperidin-4-yl]ethanamine
CID 63853535

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine?
The IUPAC name of 4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine (CID 106838640) is 4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine.
What is the SMILES notation for 4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine?
The canonical SMILES for 4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine is CCCS(=O)(=O)c1ccccc1N1CCC(C(C)Br)CC1.
What is the InChIKey of 4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine?
The InChIKey is FXBDLPRWTULQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-3-12-21(19,20)16-7-5-4-6-15(16)18-10-8-14(9-11-18)13(2)17/h4-7,13-14H,3,8-12H2,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine?
4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine has a molecular weight of 374.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine is sourced from PubChem (CID 106838640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).