2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine

C11H18BrN3O2S — CID 80676618

IUPAC2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine
SMILESCCc1ncc(S(=O)(=O)N2CCCCC2CBr)[nH]1
InChIInChI=1S/C11H18BrN3O2S/c1-2-10-13-8-11(14-10)18(16,17)15-6-4-3-5-9(15)7-12/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyNABOBGUUEJBVNP-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.91
Rot. Bonds4

About 2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine

2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine (PubChem CID 80676618) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine
PubChem CID80676618
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC Name2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine
SMILESCCc1ncc(S(=O)(=O)N2CCCCC2CBr)[nH]1
InChIInChI=1S/C11H18BrN3O2S/c1-2-10-13-8-11(14-10)18(16,17)15-6-4-3-5-9(15)7-12/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyNABOBGUUEJBVNP-UHFFFAOYSA-N
XLogP1.91
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]piperidine
CID 80675568
1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-(2-thiophen-2-ylethyl)piperidine
CID 131915928
2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115561063
4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885531
1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-3-carboxamide
CID 114082404
1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-4-methylpiperidin-3-ol
CID 102959041
2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 80676501
2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80676500
1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]azepan-2-amine
CID 64560534
2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine
CID 80671484
1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3-methylpyrrolidin-3-ol
CID 103357441
2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468408

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine?
The IUPAC name of 2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine (CID 80676618) is 2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine.
What is the SMILES notation for 2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine?
The canonical SMILES for 2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine is CCc1ncc(S(=O)(=O)N2CCCCC2CBr)[nH]1.
What is the InChIKey of 2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine?
The InChIKey is NABOBGUUEJBVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2S/c1-2-10-13-8-11(14-10)18(16,17)15-6-4-3-5-9(15)7-12/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine?
2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine has a molecular weight of 336.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine is sourced from PubChem (CID 80676618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).