1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone

C12H14FNO3S — CID 123618225

IUPAC1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone
SMILESCC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-9(15)12-3-2-8-14(12)18(16,17)11-6-4-10(13)5-7-11/h4-7,12H,2-3,8H2,1H3
InChIKeyWTMMWCKNBXMCIL-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.57
Rot. Bonds3

About 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone

1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone (PubChem CID 123618225) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone
PubChem CID123618225
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone
SMILESCC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-9(15)12-3-2-8-14(12)18(16,17)11-6-4-10(13)5-7-11/h4-7,12H,2-3,8H2,1H3
InChIKeyWTMMWCKNBXMCIL-UHFFFAOYSA-N
XLogP1.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 615038
1-[(4-Fluorophenyl)sulfonyl]prolinamide
CID 2947537
(2S)-1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 686685
1-(Benzenesulfonyl)pyrrolidine-2-carboxamide
CID 42925351
N-Benzenesulfonylpyrrolidin-3-one
CID 535752
(2S)-1-(2-Fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 2384346
1-(4-Fluorophenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 139256700
(s)-Phenylsulfonyl-prolinamide
CID 25671615
N-(tert-butyl)-1-[(4-fluorophenyl)sulfonyl]prolinamide
CID 2947822
1-(4-fluorobenzenesulfonyl)-N-methylpyrrolidine-2-carboxamide
CID 2948540
1-(4-fluorophenyl)sulfonyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 3219588
1-(2-Fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 3751853

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone (CID 123618225) is 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone is CC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone?
The InChIKey is WTMMWCKNBXMCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-9(15)12-3-2-8-14(12)18(16,17)11-6-4-10(13)5-7-11/h4-7,12H,2-3,8H2,1H3.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone?
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethanone has a molecular weight of 271.31 g/mol, XLogP of 1.57, 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)sulfonylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 123618225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).