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

C13H18BrNO2S — CID 80676500

IUPAC2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
SMILESCc1cccc(S(=O)(=O)N2CCCCC2CBr)c1
InChIInChI=1S/C13H18BrNO2S/c1-11-5-4-7-13(9-11)18(16,17)15-8-3-2-6-12(15)10-14/h4-5,7,9,12H,2-3,6,8,10H2,1H3
InChIKeyYLNQGKAJZXRPGF-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.93
Rot. Bonds3

About 2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine

2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine (PubChem CID 80676500) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
PubChem CID80676500
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
SMILESCc1cccc(S(=O)(=O)N2CCCCC2CBr)c1
InChIInChI=1S/C13H18BrNO2S/c1-11-5-4-7-13(9-11)18(16,17)15-8-3-2-6-12(15)10-14/h4-5,7,9,12H,2-3,6,8,10H2,1H3
InChIKeyYLNQGKAJZXRPGF-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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

2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689
N-[[1-(3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propan-2-amine
CID 63880338
N-[[1-(3-methylphenyl)sulfonylpiperidin-2-yl]methyl]ethanamine
CID 63879819
[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988815
1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546629
1-(3-methylphenyl)sulfonyl-2-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine
CID 123679283
3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 43266562
2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 80676501
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
2-cyclopropyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110871844
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3809437
[1-(3-methylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969590

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine?
The IUPAC name of 2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine (CID 80676500) is 2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine is Cc1cccc(S(=O)(=O)N2CCCCC2CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine?
The InChIKey is YLNQGKAJZXRPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-11-5-4-7-13(9-11)18(16,17)15-8-3-2-6-12(15)10-14/h4-5,7,9,12H,2-3,6,8,10H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine?
2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine has a molecular weight of 332.26 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 80676500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).