1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine

C13H17BrFNO2S — CID 113254437

IUPAC1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine
SMILESCC(C)C1CCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C13H17BrFNO2S/c1-9(2)10-5-6-16(8-10)19(17,18)13-4-3-11(15)7-12(13)14/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyLEMRMQWOVITTCO-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.25
Rot. Bonds3

About 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine

1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine (PubChem CID 113254437) 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-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine
PubChem CID113254437
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC Name1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine
SMILESCC(C)C1CCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C13H17BrFNO2S/c1-9(2)10-5-6-16(8-10)19(17,18)13-4-3-11(15)7-12(13)14/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyLEMRMQWOVITTCO-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine
CID 112695935
1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 55030126
(3S)-1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993532
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidine
CID 93302829
(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 94475946
1-(2-bromo-4-fluorophenyl)sulfonyl-4-ethoxypiperidine
CID 61217396
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445
4-(2-bromo-4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 47257439
N-[[1-(2-bromo-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990532
1-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120582967
2-(2-bromo-4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855696

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine (CID 113254437) is 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine is CC(C)C1CCN(S(=O)(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine?
The InChIKey is LEMRMQWOVITTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/c1-9(2)10-5-6-16(8-10)19(17,18)13-4-3-11(15)7-12(13)14/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine?
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propan-2-ylpyrrolidine has a molecular weight of 350.25 g/mol, XLogP of 3.25, 3 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-propan-2-ylpyrrolidine is sourced from PubChem (CID 113254437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).