3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine

C13H17BrClNO2S — CID 80674520

IUPAC3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCC(CCBr)C1
InChIInChI=1S/C13H17BrClNO2S/c14-8-7-11-2-1-9-16(10-11)19(17,18)13-5-3-12(15)4-6-13/h3-6,11H,1-2,7-10H2
InChIKeyJPZHARLIXNJHPN-UHFFFAOYSA-N
MW366.71 g/mol
LogP3.53
Rot. Bonds4

About 3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine

3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine (PubChem CID 80674520) has the molecular formula C13H17BrClNO2S and a molecular weight of 366.71 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine
PubChem CID80674520
Molecular FormulaC13H17BrClNO2S
Molecular Weight366.71 g/mol
Exact Mass364.99
IUPAC Name3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCC(CCBr)C1
InChIInChI=1S/C13H17BrClNO2S/c14-8-7-11-2-1-9-16(10-11)19(17,18)13-5-3-12(15)4-6-13/h3-6,11H,1-2,7-10H2
InChIKeyJPZHARLIXNJHPN-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 53.53
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

3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
3-(2-bromoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
CID 80674181
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80676262
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727357
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180
3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80674640
[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971833
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536582
2-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 55064427
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097
2-[1-[4-(2-aminoethyl)phenyl]sulfonylpiperidin-3-yl]ethanol
CID 107227334

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine?
The IUPAC name of 3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine (CID 80674520) is 3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine is O=S(=O)(c1ccc(Cl)cc1)N1CCCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine?
The InChIKey is JPZHARLIXNJHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S/c14-8-7-11-2-1-9-16(10-11)19(17,18)13-5-3-12(15)4-6-13/h3-6,11H,1-2,7-10H2.
What are the key properties of 3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine?
3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine has a molecular weight of 366.71 g/mol, XLogP of 3.53, 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-(4-chlorophenyl)sulfonylpiperidine is sourced from PubChem (CID 80674520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).