1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one

C17H24FNO3S — CID 123479912

IUPAC1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one
SMILESCC(C)C(C)(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H24FNO3S/c1-12(2)17(3,4)16(20)15-6-5-11-19(15)23(21,22)14-9-7-13(18)8-10-14/h7-10,12,15H,5-6,11H2,1-4H3
InChIKeyUBYFNUASUUURQK-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.23
Rot. Bonds5

About 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one

1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one (PubChem CID 123479912) has the molecular formula C17H24FNO3S and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one
PubChem CID123479912
Molecular FormulaC17H24FNO3S
Molecular Weight341.45 g/mol
Exact Mass341.15
IUPAC Name1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one
SMILESCC(C)C(C)(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H24FNO3S/c1-12(2)17(3,4)16(20)15-6-5-11-19(15)23(21,22)14-9-7-13(18)8-10-14/h7-10,12,15H,5-6,11H2,1-4H3
InChIKeyUBYFNUASUUURQK-UHFFFAOYSA-N
XLogP3.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorophenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 139256700
1-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59035431
1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122489491
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122490222
1-[4-Fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 123272044
4-Fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carbaldehyde
CID 123305790
1-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 123618225
1-[1-(4-Fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 123878076
1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone
CID 134191869
1-[(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]ethanone
CID 134192452
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(2-methylphenyl)phenyl]propan-1-one
CID 147702160
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-methylphenyl)phenyl]propan-1-one
CID 149461341

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one (CID 123479912) is 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one is CC(C)C(C)(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one?
The InChIKey is UBYFNUASUUURQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3S/c1-12(2)17(3,4)16(20)15-6-5-11-19(15)23(21,22)14-9-7-13(18)8-10-14/h7-10,12,15H,5-6,11H2,1-4H3.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one?
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one has a molecular weight of 341.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one is sourced from PubChem (CID 123479912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).