3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine

C13H18BrNO2S — CID 80675434

IUPAC3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC(Br)C2)c(C)c1
InChIInChI=1S/C13H18BrNO2S/c1-10-5-6-13(11(2)8-10)18(16,17)15-7-3-4-12(14)9-15/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyFPOQFHBEHKEYIY-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.85
Rot. Bonds2

About 3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine

3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine (PubChem CID 80675434) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine
PubChem CID80675434
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC(Br)C2)c(C)c1
InChIInChI=1S/C13H18BrNO2S/c1-10-5-6-13(11(2)8-10)18(16,17)15-7-3-4-12(14)9-15/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyFPOQFHBEHKEYIY-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-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
CID 131932032
1-(2,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79867451
4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 56806267
1-(2,4-dimethylphenyl)sulfonyl-3-ethylpiperidin-4-amine
CID 81458322
N-(2-aminoethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971282
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799630
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
4-(2,4-dimethylphenyl)sulfonyl-2-methylmorpholine
CID 51294935
N-(2-aminoethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971281

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine?
The IUPAC name of 3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine (CID 80675434) is 3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine.
What is the SMILES notation for 3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine?
The canonical SMILES for 3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCCC(Br)C2)c(C)c1.
What is the InChIKey of 3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine?
The InChIKey is FPOQFHBEHKEYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-10-5-6-13(11(2)8-10)18(16,17)15-7-3-4-12(14)9-15/h5-6,8,12H,3-4,7,9H2,1-2H3.
What are the key properties of 3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine?
3-bromo-1-(2,4-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 3-bromo-1-(2,4-dimethylphenyl)sulfonylpiperidine is sourced from PubChem (CID 80675434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).