3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine

C16H24BrNO2S — CID 79620394

IUPAC3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine
SMILESCc1ccc(C(CBr)CC2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H24BrNO2S/c1-13-5-7-15(8-6-13)16(11-17)10-14-4-3-9-18(12-14)21(2,19)20/h5-8,14,16H,3-4,9-12H2,1-2H3
InChIKeyCXUCELBORUTFRD-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.54
Rot. Bonds5

About 3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine

3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine (PubChem CID 79620394) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is 3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine
PubChem CID79620394
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Name3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine
SMILESCc1ccc(C(CBr)CC2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H24BrNO2S/c1-13-5-7-15(8-6-13)16(11-17)10-14-4-3-9-18(12-14)21(2,19)20/h5-8,14,16H,3-4,9-12H2,1-2H3
InChIKeyCXUCELBORUTFRD-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-ol
CID 79620266
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
2-(1-methylsulfonylpiperidin-3-yl)-1-phenylethanamine
CID 79610284
3-[3-chloro-2-(3-chlorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620403
1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 115566596
2-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-amine
CID 79619905
3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620402
4-(1-methylsulfonylpiperidin-3-yl)-2-phenylbutan-1-amine
CID 81011290
1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612155
1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011114
2-(1-methylsulfonylpiperidin-3-yl)-1-pyridazin-4-ylethanol
CID 105113315
1-(3,5-dichlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79609528

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine (CID 79620394) is 3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine is Cc1ccc(C(CBr)CC2CCCN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of 3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine?
The InChIKey is CXUCELBORUTFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-13-5-7-15(8-6-13)16(11-17)10-14-4-3-9-18(12-14)21(2,19)20/h5-8,14,16H,3-4,9-12H2,1-2H3.
What are the key properties of 3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine?
3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine has a molecular weight of 374.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(4-methylphenyl)propyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 79620394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).