1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine

C13H18BrNO3S — CID 102963933

IUPAC1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C13H18BrNO3S/c1-18-12-3-2-8-15(10-12)19(16,17)13-6-4-11(9-14)5-7-13/h4-7,12H,2-3,8-10H2,1H3
InChIKeyDHKISJVTEJTEPM-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.38
Rot. Bonds4

About 1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine

1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine (PubChem CID 102963933) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine
PubChem CID102963933
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C13H18BrNO3S/c1-18-12-3-2-8-15(10-12)19(16,17)13-6-4-11(9-14)5-7-13/h4-7,12H,2-3,8-10H2,1H3
InChIKeyDHKISJVTEJTEPM-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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

[4-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanol
CID 102970801
3-[4-(3-methoxypiperidin-1-yl)sulfonylphenyl]propan-1-ol
CID 102970802
1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 71649595
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65482385
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
N-[[4-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methyl]propan-1-amine
CID 103535331
2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79186274
1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane
CID 65481831
1-[4-(methoxymethyl)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120715228
1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 112627675

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine?
The IUPAC name of 1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine (CID 102963933) is 1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine is COC1CCCN(S(=O)(=O)c2ccc(CBr)cc2)C1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine?
The InChIKey is DHKISJVTEJTEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-18-12-3-2-8-15(10-12)19(16,17)13-6-4-11(9-14)5-7-13/h4-7,12H,2-3,8-10H2,1H3.
What are the key properties of 1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine?
1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine has a molecular weight of 348.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine is sourced from PubChem (CID 102963933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).