2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine

C13H16BrF2NO2S — CID 80671795

IUPAC2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCCCC1CCBr
InChIInChI=1S/C13H16BrF2NO2S/c14-7-6-11-3-1-2-8-17(11)20(18,19)13-9-10(15)4-5-12(13)16/h4-5,9,11H,1-3,6-8H2
InChIKeyARFDIPNACWIMMQ-UHFFFAOYSA-N
MW368.24 g/mol
LogP3.29
Rot. Bonds4

About 2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine

2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine (PubChem CID 80671795) has the molecular formula C13H16BrF2NO2S and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine
PubChem CID80671795
Molecular FormulaC13H16BrF2NO2S
Molecular Weight368.24 g/mol
Exact Mass367.01
IUPAC Name2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCCCC1CCBr
InChIInChI=1S/C13H16BrF2NO2S/c14-7-6-11-3-1-2-8-17(11)20(18,19)13-9-10(15)4-5-12(13)16/h4-5,9,11H,1-3,6-8H2
InChIKeyARFDIPNACWIMMQ-UHFFFAOYSA-N
XLogP3.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.29
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

2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane
CID 116639751
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61010119
2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylpyrrolidine
CID 63397513
2-(2-chloroethyl)-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 63397673
2-(3-bromopropyl)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine
CID 105400680
2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole
CID 126852616
4-fluoro-2-(2-propylpiperidin-1-yl)sulfonylaniline
CID 83052783
2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80670333
2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
CID 116639765
2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 80674099
[1-(2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969239
3-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-amine
CID 63767384

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine?
The IUPAC name of 2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine (CID 80671795) is 2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine is O=S(=O)(c1cc(F)ccc1F)N1CCCCC1CCBr.
What is the InChIKey of 2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine?
The InChIKey is ARFDIPNACWIMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2S/c14-7-6-11-3-1-2-8-17(11)20(18,19)13-9-10(15)4-5-12(13)16/h4-5,9,11H,1-3,6-8H2.
What are the key properties of 2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine?
2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine has a molecular weight of 368.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 80671795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).