1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone

C13H15F2NO3S — CID 122490222

IUPAC1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15F2NO3S/c1-8-12(15)7-13(9(2)17)16(8)20(18,19)11-5-3-10(14)4-6-11/h3-6,8,12-13H,7H2,1-2H3/t8-,12+,13-/m0/s1
InChIKeyNDTJQFIJAHTPRW-CKLFPEKLSA-N
MW303.33 g/mol
LogP1.90
Rot. Bonds3

About 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone

1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone (PubChem CID 122490222) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
PubChem CID122490222
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15F2NO3S/c1-8-12(15)7-13(9(2)17)16(8)20(18,19)11-5-3-10(14)4-6-11/h3-6,8,12-13H,7H2,1-2H3/t8-,12+,13-/m0/s1
InChIKeyNDTJQFIJAHTPRW-CKLFPEKLSA-N
XLogP1.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone (CID 122490222) is 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
The InChIKey is NDTJQFIJAHTPRW-CKLFPEKLSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-8-12(15)7-13(9(2)17)16(8)20(18,19)11-5-3-10(14)4-6-11/h3-6,8,12-13H,7H2,1-2H3/t8-,12+,13-/m0/s1.
What are the key properties of 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone?
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone has a molecular weight of 303.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 122490222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).