3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine

C13H18BrNO2S — CID 80675902

IUPAC3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
SMILESCc1cccc(S(=O)(=O)N2CCCC(CBr)C2)c1
InChIInChI=1S/C13H18BrNO2S/c1-11-4-2-6-13(8-11)18(16,17)15-7-3-5-12(9-14)10-15/h2,4,6,8,12H,3,5,7,9-10H2,1H3
InChIKeyBTUFUKJVHFFSMJ-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.79
Rot. Bonds3

About 3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine

3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine (PubChem CID 80675902) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
PubChem CID80675902
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
SMILESCc1cccc(S(=O)(=O)N2CCCC(CBr)C2)c1
InChIInChI=1S/C13H18BrNO2S/c1-11-4-2-6-13(8-11)18(16,17)15-7-3-5-12(9-14)10-15/h2,4,6,8,12H,3,5,7,9-10H2,1H3
InChIKeyBTUFUKJVHFFSMJ-UHFFFAOYSA-N
XLogP2.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.79
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

3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
CID 114801831
N-[[1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-2-amine
CID 63241431
3-(ethoxymethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 110418161
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180
3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80676262
3-[(1-methylimidazol-2-yl)methyl]-1-(3-methylphenyl)sulfonylpiperidine
CID 154796219
1-(3-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132771
1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine
CID 110410609
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine
CID 24699747
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine?
The IUPAC name of 3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine (CID 80675902) is 3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine is Cc1cccc(S(=O)(=O)N2CCCC(CBr)C2)c1.
What is the InChIKey of 3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine?
The InChIKey is BTUFUKJVHFFSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-11-4-2-6-13(8-11)18(16,17)15-7-3-5-12(9-14)10-15/h2,4,6,8,12H,3,5,7,9-10H2,1H3.
What are the key properties of 3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine?
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine has a molecular weight of 332.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 80675902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).