1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine

C13H17BrFNO2S — CID 112695935

IUPAC1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine
SMILESCCCC1CCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C13H17BrFNO2S/c1-2-3-10-6-7-16(9-10)19(17,18)13-5-4-11(15)8-12(13)14/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyYBQHMYFGBZVYHT-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.40
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine

1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine (PubChem CID 112695935) has the molecular formula C13H17BrFNO2S and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine
PubChem CID112695935
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC Name1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine
SMILESCCCC1CCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C13H17BrFNO2S/c1-2-3-10-6-7-16(9-10)19(17,18)13-5-4-11(15)8-12(13)14/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyYBQHMYFGBZVYHT-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 55030126
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113254437
(3S)-1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993532
N-[[1-(2-bromo-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990532
1-(2-bromo-4-fluorophenyl)sulfonyl-4-ethoxypiperidine
CID 61217396
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidine
CID 93302829
3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62200546
(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 94475946
3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 114801916
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070
2-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744856
4-(2-bromo-4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 47257439

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine (CID 112695935) is 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine is CCCC1CCN(S(=O)(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine?
The InChIKey is YBQHMYFGBZVYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/c1-2-3-10-6-7-16(9-10)19(17,18)13-5-4-11(15)8-12(13)14/h4-5,8,10H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine?
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine has a molecular weight of 350.25 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine is sourced from PubChem (CID 112695935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).