4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine

C12H20BrN3O2S — CID 106839595

IUPAC4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine
SMILESCc1nc(S(=O)(=O)N2CCC(C(C)Br)CC2)cn1C
InChIInChI=1S/C12H20BrN3O2S/c1-9(13)11-4-6-16(7-5-11)19(17,18)12-8-15(3)10(2)14-12/h8-9,11H,4-7H2,1-3H3
InChIKeyFJTMCHZNRKUJEC-UHFFFAOYSA-N
MW350.28 g/mol
LogP1.91
Rot. Bonds3

About 4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine

4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine (PubChem CID 106839595) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine
PubChem CID106839595
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC Name4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine
SMILESCc1nc(S(=O)(=O)N2CCC(C(C)Br)CC2)cn1C
InChIInChI=1S/C12H20BrN3O2S/c1-9(13)11-4-6-16(7-5-11)19(17,18)12-8-15(3)10(2)14-12/h8-9,11H,4-7H2,1-3H3
InChIKeyFJTMCHZNRKUJEC-UHFFFAOYSA-N
XLogP1.91
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 51.91
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

4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole
CID 80667755
(S)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethanol
CID 97239217
N-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63877764
1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 63259384
N-(1-amino-1-oxopropan-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 49320695
1-(1,2-dimethylimidazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779338
2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
CID 63341210
2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 62311267
1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63033046
(2R)-2-amino-1-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 120873149
2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine
CID 63340970
4-benzylsulfonyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine
CID 121022794

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine (CID 106839595) is 4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine is Cc1nc(S(=O)(=O)N2CCC(C(C)Br)CC2)cn1C.
What is the InChIKey of 4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine?
The InChIKey is FJTMCHZNRKUJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-9(13)11-4-6-16(7-5-11)19(17,18)12-8-15(3)10(2)14-12/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine?
4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine has a molecular weight of 350.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 106839595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).