2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine

C12H20BrN3O2S — CID 80671484

IUPAC2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine
SMILESCCn1cnc(S(=O)(=O)N2CCCCC2CCBr)c1
InChIInChI=1S/C12H20BrN3O2S/c1-2-15-9-12(14-10-15)19(17,18)16-8-4-3-5-11(16)6-7-13/h9-11H,2-8H2,1H3
InChIKeyXEGSZSOBWAGOFM-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.23
Rot. Bonds5

About 2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine

2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine (PubChem CID 80671484) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine
PubChem CID80671484
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC Name2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine
SMILESCCn1cnc(S(=O)(=O)N2CCCCC2CCBr)c1
InChIInChI=1S/C12H20BrN3O2S/c1-2-15-9-12(14-10-15)19(17,18)16-8-4-3-5-11(16)6-7-13/h9-11H,2-8H2,1H3
InChIKeyXEGSZSOBWAGOFM-UHFFFAOYSA-N
XLogP2.23
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80671908
1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid
CID 79373104
1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-2-amine
CID 79372688
(2R)-1-(1-ethylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 79373542
[1-(1-ethylimidazol-4-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 79372612
ethyl 1-(1-ethylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 79372705
N,N-dimethyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 127245167
1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 79373841
2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 80671277
1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422076
1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 79373473
(3R)-1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 97048201

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine?
The IUPAC name of 2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine (CID 80671484) is 2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine is CCn1cnc(S(=O)(=O)N2CCCCC2CCBr)c1.
What is the InChIKey of 2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine?
The InChIKey is XEGSZSOBWAGOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-2-15-9-12(14-10-15)19(17,18)16-8-4-3-5-11(16)6-7-13/h9-11H,2-8H2,1H3.
What are the key properties of 2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine?
2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine has a molecular weight of 350.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 80671484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).