4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine

C13H18BrNO2S — CID 114683757

IUPAC4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine
SMILESCc1cccc(S(=O)(=O)N2CCC(Br)C(C)C2)c1
InChIInChI=1S/C13H18BrNO2S/c1-10-4-3-5-12(8-10)18(16,17)15-7-6-13(14)11(2)9-15/h3-5,8,11,13H,6-7,9H2,1-2H3
InChIKeyMZKVNPFSPWTWFG-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.79
Rot. Bonds2

About 4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine

4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine (PubChem CID 114683757) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine
PubChem CID114683757
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine
SMILESCc1cccc(S(=O)(=O)N2CCC(Br)C(C)C2)c1
InChIInChI=1S/C13H18BrNO2S/c1-10-4-3-5-12(8-10)18(16,17)15-7-6-13(14)11(2)9-15/h3-5,8,11,13H,6-7,9H2,1-2H3
InChIKeyMZKVNPFSPWTWFG-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
CID 114683729
3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
CID 114801831
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135105405
1-[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976185
1-(benzenesulfonyl)-3-bromo-4-methylpiperidine
CID 102962655
3-(3,4-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl fluoride
CID 114791772
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
N-[4-(4-bromo-3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 114683689

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine?
The IUPAC name of 4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine (CID 114683757) is 4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine is Cc1cccc(S(=O)(=O)N2CCC(Br)C(C)C2)c1.
What is the InChIKey of 4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine?
The InChIKey is MZKVNPFSPWTWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-10-4-3-5-12(8-10)18(16,17)15-7-6-13(14)11(2)9-15/h3-5,8,11,13H,6-7,9H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine?
4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine has a molecular weight of 332.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 114683757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).