3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine

C8H12BrN3O2S — CID 80676122

IUPAC3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine
SMILESO=S(=O)(c1cnc[nH]1)N1CCCC(Br)C1
InChIInChI=1S/C8H12BrN3O2S/c9-7-2-1-3-12(5-7)15(13,14)8-4-10-6-11-8/h4,6-7H,1-3,5H2,(H,10,11)
InChIKeyLVGFLAZECLEUCA-UHFFFAOYSA-N
MW294.17 g/mol
LogP0.96
Rot. Bonds2

About 3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine

3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine (PubChem CID 80676122) has the molecular formula C8H12BrN3O2S and a molecular weight of 294.17 g/mol. Its IUPAC name is 3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine.

Molecular Properties

Compound Name3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine
PubChem CID80676122
Molecular FormulaC8H12BrN3O2S
Molecular Weight294.17 g/mol
Exact Mass292.98
IUPAC Name3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine
SMILESO=S(=O)(c1cnc[nH]1)N1CCCC(Br)C1
InChIInChI=1S/C8H12BrN3O2S/c9-7-2-1-3-12(5-7)15(13,14)8-4-10-6-11-8/h4,6-7H,1-3,5H2,(H,10,11)
InChIKeyLVGFLAZECLEUCA-UHFFFAOYSA-N
XLogP0.96
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(bromomethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine
CID 80675450
5-bromo-2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]oxypyrimidine
CID 122259198
2-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198042
1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106670954
(3S)-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 129369823
N'-hydroxy-1-(1H-imidazol-5-ylsulfonyl)pyrrolidine-2-carboximidamide
CID 77036319
1-(1H-imidazol-5-ylsulfonyl)-N-(2-methylcyclohexyl)piperidine-3-carboxamide
CID 20862166
2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine
CID 81211257
3-ethyl-1-(1H-imidazol-5-ylsulfonyl)piperidin-4-amine
CID 81457675
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanamine;hydrochloride
CID 119963875
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 20856427
N-[1-(1H-imidazol-5-ylsulfonyl)pyrrolidin-3-yl]acetamide
CID 113402571

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine?
The IUPAC name of 3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine (CID 80676122) is 3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine.
What is the SMILES notation for 3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine?
The canonical SMILES for 3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine is O=S(=O)(c1cnc[nH]1)N1CCCC(Br)C1.
What is the InChIKey of 3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine?
The InChIKey is LVGFLAZECLEUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2S/c9-7-2-1-3-12(5-7)15(13,14)8-4-10-6-11-8/h4,6-7H,1-3,5H2,(H,10,11).
What are the key properties of 3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine?
3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine has a molecular weight of 294.17 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1H-imidazol-5-ylsulfonyl)piperidine is sourced from PubChem (CID 80676122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).