1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one

C13H16FNO3S — CID 79546295

IUPAC1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H16FNO3S/c1-10(16)8-12-5-3-7-15(12)19(17,18)13-6-2-4-11(14)9-13/h2,4,6,9,12H,3,5,7-8H2,1H3
InChIKeyPCSATGXTCPSJMB-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.96
Rot. Bonds4

About 1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one

1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one (PubChem CID 79546295) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
PubChem CID79546295
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C13H16FNO3S/c1-10(16)8-12-5-3-7-15(12)19(17,18)13-6-2-4-11(14)9-13/h2,4,6,9,12H,3,5,7-8H2,1H3
InChIKeyPCSATGXTCPSJMB-UHFFFAOYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546629
1-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 105400230
1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79539023
1-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79545883
1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546215
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
CID 110607825
1-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 75400479
1-[1-(2,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546130
[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 51307377

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one (CID 79546295) is 1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The InChIKey is PCSATGXTCPSJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-10(16)8-12-5-3-7-15(12)19(17,18)13-6-2-4-11(14)9-13/h2,4,6,9,12H,3,5,7-8H2,1H3.
What are the key properties of 1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one has a molecular weight of 285.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79546295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).