1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone

C13H16FNO3S — CID 123878076

IUPAC1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)C1CCC(C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-9-3-8-13(10(2)16)15(9)19(17,18)12-6-4-11(14)5-7-12/h4-7,9,13H,3,8H2,1-2H3
InChIKeyGIIZOFCCAAAUPN-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.96
Rot. Bonds3

About 1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone

1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone (PubChem CID 123878076) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
PubChem CID123878076
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)C1CCC(C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-9-3-8-13(10(2)16)15(9)19(17,18)12-6-4-11(14)5-7-12/h4-7,9,13H,3,8H2,1-2H3
InChIKeyGIIZOFCCAAAUPN-UHFFFAOYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Fluorophenyl)sulfonyl]prolinamide
CID 2947537
(1R,5R,6S)-6-(benzenesulfonyl)-6-fluoro-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 134920960
1-(4-Fluorophenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 139256700
(2S)-1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxamide
CID 975442
1-(3-Fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 3715497
1-(4-Fluorobenzenesulfonyl)-5-methyl-2-pyrrolidinone
CID 22725383
1-(4-Fluorophenyl)sulfonylpyrrolidine-2-carbonyl chloride
CID 24263472
(2R)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 28272094
(2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 28272096
(2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl chloride
CID 42261131
(2S)-1-(3-fluorophenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 53995601
(R)-5-ethyl-1-(4-(trifluoromethyl)phenylsulfonyl)pyrrolidin-3-one
CID 57659773

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone (CID 123878076) is 1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone is CC(=O)C1CCC(C)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
The InChIKey is GIIZOFCCAAAUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9-3-8-13(10(2)16)15(9)19(17,18)12-6-4-11(14)5-7-12/h4-7,9,13H,3,8H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone has a molecular weight of 285.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 123878076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).