1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone

C12H14FNO3S — CID 57393121

IUPAC1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C12H14FNO3S/c1-9(15)14-7-6-12(8-14)18(16,17)11-4-2-10(13)3-5-11/h2-5,12H,6-8H2,1H3
InChIKeyNJDVLKBZUHHCAJ-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.22
Rot. Bonds2

About 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone

1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone (PubChem CID 57393121) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone
PubChem CID57393121
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C12H14FNO3S/c1-9(15)14-7-6-12(8-14)18(16,17)11-4-2-10(13)3-5-11/h2-5,12H,6-8H2,1H3
InChIKeyNJDVLKBZUHHCAJ-UHFFFAOYSA-N
XLogP1.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzenesulfonyl)-1-piperidin-1-ylethanone
CID 975540
1-((4-Fluorophenyl)sulfonyl)pyrrolidin-2-one
CID 3161862
1-(Azepan-1-yl)-2-(benzenesulfonyl)ethanone
CID 851316
3-(Phenylthio)-1-(1-pyrrolidinyl)-1-propanone
CID 3316051
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16196693
(2E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)(phenylsulfonyl)ethanenitrile
CID 1832447
1-(2-(Phenylsulfonyl)ethyl)pyrrolidine
CID 2778353
2-Pyrrolidinone, 5-(ethylthio)-1-(phenylsulfonyl)-
CID 3078171
2-Pyrrolidinone, 5-(1-(methylethyl)thio)-1-(phenylsulfonyl)-
CID 3078172
1-{[(4-Methylphenyl)sulfonyl]acetyl}pyrrolidine
CID 975432
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
N-[(2Z)-3-ethyl-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 6516792

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone (CID 57393121) is 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone is CC(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
The InChIKey is NJDVLKBZUHHCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-9(15)14-7-6-12(8-14)18(16,17)11-4-2-10(13)3-5-11/h2-5,12H,6-8H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone has a molecular weight of 271.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 57393121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).