2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine

C13H16Br3NO2S — CID 81327929

IUPAC2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
SMILESCc1cc(Br)c(S(=O)(=O)N2CCCCC2CBr)cc1Br
InChIInChI=1S/C13H16Br3NO2S/c1-9-6-12(16)13(7-11(9)15)20(18,19)17-5-3-2-4-10(17)8-14/h6-7,10H,2-5,8H2,1H3
InChIKeyKBMXTKKGKDRIHV-UHFFFAOYSA-N
MW490.06 g/mol
LogP4.46
Rot. Bonds3

About 2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine

2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine (PubChem CID 81327929) has the molecular formula C13H16Br3NO2S and a molecular weight of 490.06 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
PubChem CID81327929
Molecular FormulaC13H16Br3NO2S
Molecular Weight490.06 g/mol
Exact Mass486.85
IUPAC Name2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
SMILESCc1cc(Br)c(S(=O)(=O)N2CCCCC2CBr)cc1Br
InChIInChI=1S/C13H16Br3NO2S/c1-9-6-12(16)13(7-11(9)15)20(18,19)17-5-3-2-4-10(17)8-14/h6-7,10H,2-5,8H2,1H3
InChIKeyKBMXTKKGKDRIHV-UHFFFAOYSA-N
XLogP4.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.06
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 81326897
1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 81318632
1-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)piperidine
CID 116530001
2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80676500
4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81326731
[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969412
4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 80711927
[3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol
CID 104692826
2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane
CID 116639734
2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80670333
1-(5-ethoxy-2,4-dimethylphenyl)sulfonyl-2-ethylpiperidine
CID 66486193
1-(2,5-dibromo-4-methylphenyl)sulfonyl-2-ethyl-5-methylpyrrolidine
CID 83220667

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine?
The IUPAC name of 2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine (CID 81327929) is 2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine is Cc1cc(Br)c(S(=O)(=O)N2CCCCC2CBr)cc1Br.
What is the InChIKey of 2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine?
The InChIKey is KBMXTKKGKDRIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br3NO2S/c1-9-6-12(16)13(7-11(9)15)20(18,19)17-5-3-2-4-10(17)8-14/h6-7,10H,2-5,8H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine?
2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine has a molecular weight of 490.06 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 81327929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).