3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine

C13H18BrNO2S — CID 80667428

IUPAC3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine
SMILESCCCS(=O)(=O)c1ccc(N2CCC(Br)C2)cc1
InChIInChI=1S/C13H18BrNO2S/c1-2-9-18(16,17)13-5-3-12(4-6-13)15-8-7-11(14)10-15/h3-6,11H,2,7-10H2,1H3
InChIKeyDBCJNGSHGGTVSL-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.84
Rot. Bonds4

About 3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine

3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine (PubChem CID 80667428) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine
PubChem CID80667428
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine
SMILESCCCS(=O)(=O)c1ccc(N2CCC(Br)C2)cc1
InChIInChI=1S/C13H18BrNO2S/c1-2-9-18(16,17)13-5-3-12(4-6-13)15-8-7-11(14)10-15/h3-6,11H,2,7-10H2,1H3
InChIKeyDBCJNGSHGGTVSL-UHFFFAOYSA-N
XLogP2.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine 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

3-(2-bromoethyl)-1-(4-propylsulfonylphenyl)pyrrolidine
CID 114800832
3-(4-propylsulfonylphenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314595
[4-methyl-1-(4-propylsulfonylphenyl)piperidin-3-yl]methanamine
CID 114961731
1-(4-propylsulfonylphenyl)azetidin-3-amine
CID 63759620
1-(4-propylsulfonylphenyl)piperazine
CID 7148681
(3S,4R)-1-(4-ethylsulfonylphenyl)-4-methylpiperidin-3-ol
CID 99790197
1-(4-phenylphenyl)-3-propylsulfonylpyrrolidine
CID 91014564
2-[4-(4-propylsulfonylphenyl)piperazin-1-yl]ethanol
CID 61151230
1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine
CID 63392530
1-[1-(4-ethylsulfonylphenyl)pyrrolidin-3-yl]ethanamine
CID 103976690
2-(2-bromoethyl)-1-(4-propylsulfonylphenyl)piperidine
CID 80655620
3-methyl-1-(4-propylsulfonylphenyl)pyrrolidin-3-ol
CID 103357771

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine?
The IUPAC name of 3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine (CID 80667428) is 3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine.
What is the SMILES notation for 3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine?
The canonical SMILES for 3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine is CCCS(=O)(=O)c1ccc(N2CCC(Br)C2)cc1.
What is the InChIKey of 3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine?
The InChIKey is DBCJNGSHGGTVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-2-9-18(16,17)13-5-3-12(4-6-13)15-8-7-11(14)10-15/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine?
3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine has a molecular weight of 332.26 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-propylsulfonylphenyl)pyrrolidine is sourced from PubChem (CID 80667428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).