2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine

C13H18BrNO2S — CID 80667738

IUPAC2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine
SMILESCCS(=O)(=O)c1ccccc1N1CCCC1CBr
InChIInChI=1S/C13H18BrNO2S/c1-2-18(16,17)13-8-4-3-7-12(13)15-9-5-6-11(15)10-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyCCEBYSZCZCGCFO-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.84
Rot. Bonds4

About 2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine

2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine (PubChem CID 80667738) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine
PubChem CID80667738
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine
SMILESCCS(=O)(=O)c1ccccc1N1CCCC1CBr
InChIInChI=1S/C13H18BrNO2S/c1-2-18(16,17)13-8-4-3-7-12(13)15-9-5-6-11(15)10-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyCCEBYSZCZCGCFO-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'}

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Related Compounds

2-(3-chloropropyl)-1-(2-propylsulfonylphenyl)pyrrolidine
CID 63389913
ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate
CID 62006305
2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 61409798
N-methyl-2-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 115317043
2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine
CID 55182800
1-(2-ethylsulfonylphenyl)-2-methylpiperidin-4-amine
CID 115313599
2-[2-(ethylaminomethyl)piperidin-1-yl]-N-methylbenzenesulfonamide
CID 63855104
2-[2-(chloromethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 63392117
2-[2-(2-aminoethyl)piperidin-1-yl]-N-ethylbenzenesulfonamide
CID 63767418
2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide
CID 116640203
6-(bromomethyl)-4-(2-ethylsulfonylphenyl)-2,2-dimethylmorpholine
CID 114781050
2-(2-ethylpyrrolidin-1-yl)benzaldehyde
CID 60973642

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine (CID 80667738) is 2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine is CCS(=O)(=O)c1ccccc1N1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine?
The InChIKey is CCEBYSZCZCGCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-2-18(16,17)13-8-4-3-7-12(13)15-9-5-6-11(15)10-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine?
2-(bromomethyl)-1-(2-ethylsulfonylphenyl)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 2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine is sourced from PubChem (CID 80667738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).