4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine

C12H15Br2NO2S — CID 80668441

IUPAC4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccccc1Br)N1CCC(CBr)CC1
InChIInChI=1S/C12H15Br2NO2S/c13-9-10-5-7-15(8-6-10)18(16,17)12-4-2-1-3-11(12)14/h1-4,10H,5-9H2
InChIKeyRRRZEXZUMKXGDY-UHFFFAOYSA-N
MW397.13 g/mol
LogP3.24
Rot. Bonds3

About 4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine

4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine (PubChem CID 80668441) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
PubChem CID80668441
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Name4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccccc1Br)N1CCC(CBr)CC1
InChIInChI=1S/C12H15Br2NO2S/c13-9-10-5-7-15(8-6-10)18(16,17)12-4-2-1-3-11(12)14/h1-4,10H,5-9H2
InChIKeyRRRZEXZUMKXGDY-UHFFFAOYSA-N
XLogP3.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 53.24
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-bromophenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963995
3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80674640
1-(2-bromophenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922388
4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3858856
4-(2-bromophenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 54975760
[1-(2-bromophenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119969035
[1-(3-bromo-2-chlorophenyl)sulfonylpiperidin-4-yl]methanamine
CID 120999452
3-(benzenesulfonyl)-1-(2-bromophenyl)sulfonylpyrrolidine
CID 90585024
1-[1-(2-bromophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61203801
1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-amine
CID 120705916
1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine
CID 47306024
2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121178865

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine?
The IUPAC name of 4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine (CID 80668441) is 4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine?
The canonical SMILES for 4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine is O=S(=O)(c1ccccc1Br)N1CCC(CBr)CC1.
What is the InChIKey of 4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine?
The InChIKey is RRRZEXZUMKXGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c13-9-10-5-7-15(8-6-10)18(16,17)12-4-2-1-3-11(12)14/h1-4,10H,5-9H2.
What are the key properties of 4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine?
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine has a molecular weight of 397.13 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine is sourced from PubChem (CID 80668441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).