3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine

C15H22BrNO2S — CID 114800733

IUPAC3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine
SMILESCCCS(=O)(=O)c1ccccc1N1CCC(CCBr)C1
InChIInChI=1S/C15H22BrNO2S/c1-2-11-20(18,19)15-6-4-3-5-14(15)17-10-8-13(12-17)7-9-16/h3-6,13H,2,7-12H2,1H3
InChIKeyCYYZCMITRUGWPI-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.48
Rot. Bonds6

About 3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine

3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine (PubChem CID 114800733) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine
PubChem CID114800733
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine
SMILESCCCS(=O)(=O)c1ccccc1N1CCC(CCBr)C1
InChIInChI=1S/C15H22BrNO2S/c1-2-11-20(18,19)15-6-4-3-5-14(15)17-10-8-13(12-17)7-9-16/h3-6,13H,2,7-12H2,1H3
InChIKeyCYYZCMITRUGWPI-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethyl)-1-(2-propylsulfonylphenyl)piperidine
CID 63390486
3-(2-bromoethyl)-1-(4-propylsulfonylphenyl)pyrrolidine
CID 114800832
N-methyl-1-[1-(2-propylsulfonylphenyl)piperidin-3-yl]methanamine
CID 61204074
4-(1-bromoethyl)-1-(2-propylsulfonylphenyl)piperidine
CID 106838640
[4-methyl-1-(2-propylsulfonylphenyl)piperidin-3-yl]methanamine
CID 114961634
[1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine
CID 62063097
1-[1-(2-propylsulfonylphenyl)piperidin-4-yl]ethanol
CID 106837320
3,5-dimethyl-1-(2-propylsulfonylphenyl)piperazine
CID 62585382
1-[1-(2-propylsulfonylphenyl)piperidin-3-yl]ethanamine
CID 63852987
2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine
CID 102785770
1-(2-chloroethyl)-4-(2-propylsulfonylphenyl)piperazine
CID 63392531
N-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 63267667

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine (CID 114800733) is 3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine is CCCS(=O)(=O)c1ccccc1N1CCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine?
The InChIKey is CYYZCMITRUGWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-2-11-20(18,19)15-6-4-3-5-14(15)17-10-8-13(12-17)7-9-16/h3-6,13H,2,7-12H2,1H3.
What are the key properties of 3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine?
3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine has a molecular weight of 360.32 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-(2-propylsulfonylphenyl)pyrrolidine is sourced from PubChem (CID 114800733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).