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

C13H17Br2NO2S — CID 80670333

IUPAC2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccccc1Br)N1CCCCC1CCBr
InChIInChI=1S/C13H17Br2NO2S/c14-9-8-11-5-3-4-10-16(11)19(17,18)13-7-2-1-6-12(13)15/h1-2,6-7,11H,3-5,8-10H2
InChIKeyYCYTYOGYENZKEV-UHFFFAOYSA-N
MW411.16 g/mol
LogP3.78
Rot. Bonds4

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

2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine (PubChem CID 80670333) has the molecular formula C13H17Br2NO2S and a molecular weight of 411.16 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
PubChem CID80670333
Molecular FormulaC13H17Br2NO2S
Molecular Weight411.16 g/mol
Exact Mass408.93
IUPAC Name2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccccc1Br)N1CCCCC1CCBr
InChIInChI=1S/C13H17Br2NO2S/c14-9-8-11-5-3-4-10-16(11)19(17,18)13-7-2-1-6-12(13)15/h1-2,6-7,11H,3-5,8-10H2
InChIKeyYCYTYOGYENZKEV-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine?
The IUPAC name of 2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine (CID 80670333) is 2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine is O=S(=O)(c1ccccc1Br)N1CCCCC1CCBr.
What is the InChIKey of 2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine?
The InChIKey is YCYTYOGYENZKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2S/c14-9-8-11-5-3-4-10-16(11)19(17,18)13-7-2-1-6-12(13)15/h1-2,6-7,11H,3-5,8-10H2.
What are the key properties of 2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine?
2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine has a molecular weight of 411.16 g/mol, XLogP of 3.78, 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-bromophenyl)sulfonylpiperidine is sourced from PubChem (CID 80670333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).