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

C11H18BrN3O2S — CID 80671908

IUPAC2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
SMILESCn1cnc(S(=O)(=O)N2CCCCC2CCBr)c1
InChIInChI=1S/C11H18BrN3O2S/c1-14-8-11(13-9-14)18(16,17)15-7-3-2-4-10(15)5-6-12/h8-10H,2-7H2,1H3
InChIKeyGHIANUHCVVVUNZ-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.75
Rot. Bonds4

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

2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine (PubChem CID 80671908) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
PubChem CID80671908
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC Name2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
SMILESCn1cnc(S(=O)(=O)N2CCCCC2CCBr)c1
InChIInChI=1S/C11H18BrN3O2S/c1-14-8-11(13-9-14)18(16,17)15-7-3-2-4-10(15)5-6-12/h8-10H,2-7H2,1H3
InChIKeyGHIANUHCVVVUNZ-UHFFFAOYSA-N
XLogP1.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-methylimidazol-4-yl)sulfonylpiperidine?
The IUPAC name of 2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine (CID 80671908) is 2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine is Cn1cnc(S(=O)(=O)N2CCCCC2CCBr)c1.
What is the InChIKey of 2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The InChIKey is GHIANUHCVVVUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2S/c1-14-8-11(13-9-14)18(16,17)15-7-3-2-4-10(15)5-6-12/h8-10H,2-7H2,1H3.
What are the key properties of 2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine has a molecular weight of 336.26 g/mol, XLogP of 1.75, 4 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-methylimidazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 80671908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).