2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine

C13H17BrFNO2S — CID 80674099

IUPAC2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1F)N1CCCC1CCCBr
InChIInChI=1S/C13H17BrFNO2S/c14-9-3-5-11-6-4-10-16(11)19(17,18)13-8-2-1-7-12(13)15/h1-2,7-8,11H,3-6,9-10H2
InChIKeyXJIZHHLESAYJPW-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.15
Rot. Bonds5

About 2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine

2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine (PubChem CID 80674099) has the molecular formula C13H17BrFNO2S and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine
PubChem CID80674099
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC Name2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1F)N1CCCC1CCCBr
InChIInChI=1S/C13H17BrFNO2S/c14-9-3-5-11-6-4-10-16(11)19(17,18)13-8-2-1-7-12(13)15/h1-2,7-8,11H,3-6,9-10H2
InChIKeyXJIZHHLESAYJPW-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.15
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

2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine
CID 80675411
1-(2-fluorophenyl)sulfonyl-2-propylpiperidine
CID 83052559
2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane
CID 116639734
1-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79545883
2-(3-bromopropyl)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine
CID 105400680
2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 80674869
1-(2-bromophenyl)sulfonyl-2-(3-chloropropyl)pyrrolidine
CID 63400724
1-(2-fluorophenyl)sulfonyl-2,3-dimethylpiperidine
CID 62122855
2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80670333
2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine
CID 80671795
2-cyclohexyl-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 61045786
2-(3-bromopropyl)-1-methylsulfonylpyrrolidine
CID 80675195

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine (CID 80674099) is 2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine is O=S(=O)(c1ccccc1F)N1CCCC1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine?
The InChIKey is XJIZHHLESAYJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/c14-9-3-5-11-6-4-10-16(11)19(17,18)13-8-2-1-7-12(13)15/h1-2,7-8,11H,3-6,9-10H2.
What are the key properties of 2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine?
2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine has a molecular weight of 350.25 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 80674099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).