3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine

C13H17Br2NO2S — CID 80674640

IUPAC3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccccc1Br)N1CCCC(CCBr)C1
InChIInChI=1S/C13H17Br2NO2S/c14-8-7-11-4-3-9-16(10-11)19(17,18)13-6-2-1-5-12(13)15/h1-2,5-6,11H,3-4,7-10H2
InChIKeyXBNNSMURKSFVDK-UHFFFAOYSA-N
MW411.16 g/mol
LogP3.63
Rot. Bonds4

About 3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine

3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine (PubChem CID 80674640) has the molecular formula C13H17Br2NO2S and a molecular weight of 411.16 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
PubChem CID80674640
Molecular FormulaC13H17Br2NO2S
Molecular Weight411.16 g/mol
Exact Mass408.93
IUPAC Name3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccccc1Br)N1CCCC(CCBr)C1
InChIInChI=1S/C13H17Br2NO2S/c14-8-7-11-4-3-9-16(10-11)19(17,18)13-6-2-1-5-12(13)15/h1-2,5-6,11H,3-4,7-10H2
InChIKeyXBNNSMURKSFVDK-UHFFFAOYSA-N
XLogP3.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-bromophenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119969035
1-[1-(2-bromophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61203801
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80668441
1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846227
3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine
CID 80674520
2-[1-(2-aminophenyl)sulfonylpiperidin-3-yl]ethanol
CID 104859249
2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80670333
3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
CID 80674181
[1-(2-bromophenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963995
3-(benzenesulfonyl)-1-(2-bromophenyl)sulfonylpyrrolidine
CID 90585024
2-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 62358133
3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine
CID 55188405

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine?
The IUPAC name of 3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine (CID 80674640) is 3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine is O=S(=O)(c1ccccc1Br)N1CCCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine?
The InChIKey is XBNNSMURKSFVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2S/c14-8-7-11-4-3-9-16(10-11)19(17,18)13-6-2-1-5-12(13)15/h1-2,5-6,11H,3-4,7-10H2.
What are the key properties of 3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine?
3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine has a molecular weight of 411.16 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine is sourced from PubChem (CID 80674640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).