4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine

C15H22BrNO3S — CID 82689124

IUPAC4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine
SMILESO=S(=O)(CCc1ccccc1)N1CCC(OCCBr)CC1
InChIInChI=1S/C15H22BrNO3S/c16-9-12-20-15-6-10-17(11-7-15)21(18,19)13-8-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyAWTSLXRINDBQAV-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.43
Rot. Bonds7

About 4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine

4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine (PubChem CID 82689124) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine
PubChem CID82689124
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine
SMILESO=S(=O)(CCc1ccccc1)N1CCC(OCCBr)CC1
InChIInChI=1S/C15H22BrNO3S/c16-9-12-20-15-6-10-17(11-7-15)21(18,19)13-8-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyAWTSLXRINDBQAV-UHFFFAOYSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.43
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-benzylsulfonyl-4-(2-bromoethoxy)piperidine
CID 82701182
1-(2-phenylethylsulfonyl)piperidin-4-amine;hydrochloride
CID 119959095
2-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-4-yl]oxyethanamine
CID 82687811
1-(3-phenylpropylsulfonyl)-4-propan-2-yloxypiperidine
CID 110725489
(3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine
CID 96563395
1-(2-phenylethylsulfonyl)-4-(2-piperidin-1-ylphenoxy)piperidine
CID 174483108
3-methyl-1-(2-phenylethylsulfonyl)pyrrolidine
CID 110749816
4-(4-chloro-2-fluorophenoxy)-1-(2-phenylethylsulfonyl)piperidine
CID 175243852
2-[1-(2-phenylethylsulfonyl)piperidin-4-yl]oxy-1,3-benzoxazole
CID 91625081
3-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-1H-indole
CID 113086583
3-methyl-N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrazin-2-amine
CID 23577246
N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrazin-2-amine
CID 23577294

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine?
The IUPAC name of 4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine (CID 82689124) is 4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine.
What is the SMILES notation for 4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine?
The canonical SMILES for 4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine is O=S(=O)(CCc1ccccc1)N1CCC(OCCBr)CC1.
What is the InChIKey of 4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine?
The InChIKey is AWTSLXRINDBQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c16-9-12-20-15-6-10-17(11-7-15)21(18,19)13-8-14-4-2-1-3-5-14/h1-5,15H,6-13H2.
What are the key properties of 4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine?
4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine has a molecular weight of 376.32 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine is sourced from PubChem (CID 82689124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).