4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine

C9H14BrN3O2S — CID 80673248

IUPAC4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
SMILESCn1cnc(S(=O)(=O)N2CCC(Br)CC2)c1
InChIInChI=1S/C9H14BrN3O2S/c1-12-6-9(11-7-12)16(14,15)13-4-2-8(10)3-5-13/h6-8H,2-5H2,1H3
InChIKeySDZHOGHCEOWCDM-UHFFFAOYSA-N
MW308.20 g/mol
LogP0.97
Rot. Bonds2

About 4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine

4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine (PubChem CID 80673248) has the molecular formula C9H14BrN3O2S and a molecular weight of 308.20 g/mol. Its IUPAC name is 4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
PubChem CID80673248
Molecular FormulaC9H14BrN3O2S
Molecular Weight308.20 g/mol
Exact Mass307.00
IUPAC Name4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
SMILESCn1cnc(S(=O)(=O)N2CCC(Br)CC2)c1
InChIInChI=1S/C9H14BrN3O2S/c1-12-6-9(11-7-12)16(14,15)13-4-2-8(10)3-5-13/h6-8H,2-5H2,1H3
InChIKeySDZHOGHCEOWCDM-UHFFFAOYSA-N
XLogP0.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 50.97
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

(4S)-1-(1-methylimidazol-4-yl)sulfonylazepan-4-amine
CID 95715901
1-(1-methylimidazol-4-yl)sulfonylpiperazine
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1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
1-(1-methylimidazol-4-yl)sulfonylpiperazine;hydrochloride
CID 66934082
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylphenoxy)piperidine
CID 131934981
2-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]piperidine
CID 154002650
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
CID 119984050
2-methyl-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879798
4-(2-ethoxyethoxy)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 91907796
N-cycloheptyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085415
4-(4-methoxyphenyl)sulfonyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 71809049

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine (CID 80673248) is 4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine is Cn1cnc(S(=O)(=O)N2CCC(Br)CC2)c1.
What is the InChIKey of 4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The InChIKey is SDZHOGHCEOWCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2S/c1-12-6-9(11-7-12)16(14,15)13-4-2-8(10)3-5-13/h6-8H,2-5H2,1H3.
What are the key properties of 4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine has a molecular weight of 308.20 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 80673248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).