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

C13H18BrNO3S — CID 80676501

IUPAC2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2CBr)cc1
InChIInChI=1S/C13H18BrNO3S/c1-18-12-5-7-13(8-6-12)19(16,17)15-9-3-2-4-11(15)10-14/h5-8,11H,2-4,9-10H2,1H3
InChIKeyICOYLSYDHIBBIG-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.63
Rot. Bonds4

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

2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine (PubChem CID 80676501) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
PubChem CID80676501
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2CBr)cc1
InChIInChI=1S/C13H18BrNO3S/c1-18-12-5-7-13(8-6-12)19(16,17)15-9-3-2-4-11(15)10-14/h5-8,11H,2-4,9-10H2,1H3
InChIKeyICOYLSYDHIBBIG-UHFFFAOYSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]acetic acid
CID 59746443
N-cycloheptyl-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826844
S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate
CID 15895345
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 5169215
2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80676500
4-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxymethyl]benzonitrile
CID 142630133
1-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]cyclopropan-1-ol
CID 101413142
N-(2,5-dimethoxyphenyl)-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562340
methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 27443569
N-(2,5-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826823
N-(3,4-dimethoxyphenyl)-2-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26842465

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine?
The IUPAC name of 2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine (CID 80676501) is 2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine.
What is the SMILES notation for 2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine?
The canonical SMILES for 2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine is COc1ccc(S(=O)(=O)N2CCCCC2CBr)cc1.
What is the InChIKey of 2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine?
The InChIKey is ICOYLSYDHIBBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-18-12-5-7-13(8-6-12)19(16,17)15-9-3-2-4-11(15)10-14/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine?
2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine has a molecular weight of 348.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine is sourced from PubChem (CID 80676501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).