4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine

C13H18BrNO2S — CID 80673573

IUPAC4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(Br)CC2)cc1C
InChIInChI=1S/C13H18BrNO2S/c1-10-3-4-13(9-11(10)2)18(16,17)15-7-5-12(14)6-8-15/h3-4,9,12H,5-8H2,1-2H3
InChIKeyKTJMIAMXXWICSG-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.85
Rot. Bonds2

About 4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine

4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine (PubChem CID 80673573) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine
PubChem CID80673573
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(Br)CC2)cc1C
InChIInChI=1S/C13H18BrNO2S/c1-10-3-4-13(9-11(10)2)18(16,17)15-7-5-12(14)6-8-15/h3-4,9,12H,5-8H2,1-2H3
InChIKeyKTJMIAMXXWICSG-UHFFFAOYSA-N
XLogP2.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.85
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-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)sulfonylpiperazine
CID 6499792
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746
4-bromo-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80672110
1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine
CID 28941465
1-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidine-2,5-dione
CID 113083123
1-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperidin-4-amine
CID 60819969
1-(3,4-dimethylphenyl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684793
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
1-(3,4-dimethylphenyl)sulfonyl-4-(piperidin-1-ylmethyl)piperidine
CID 46287318

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine?
The IUPAC name of 4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine (CID 80673573) is 4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCC(Br)CC2)cc1C.
What is the InChIKey of 4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine?
The InChIKey is KTJMIAMXXWICSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-10-3-4-13(9-11(10)2)18(16,17)15-7-5-12(14)6-8-15/h3-4,9,12H,5-8H2,1-2H3.
What are the key properties of 4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine?
4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine has a molecular weight of 332.26 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine is sourced from PubChem (CID 80673573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).