1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone

C19H20FNO3S — CID 139792691

IUPAC1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H20FNO3S/c1-14-2-8-18(9-3-14)25(23,24)21-11-10-15(13-21)12-19(22)16-4-6-17(20)7-5-16/h2-9,15H,10-13H2,1H3/t15-/m0/s1
InChIKeyWPUDGSWVBYMMPX-HNNXBMFYSA-N
MW361.44 g/mol
LogP3.42
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone

1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone (PubChem CID 139792691) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone
PubChem CID139792691
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H20FNO3S/c1-14-2-8-18(9-3-14)25(23,24)21-11-10-15(13-21)12-19(22)16-4-6-17(20)7-5-16/h2-9,15H,10-13H2,1H3/t15-/m0/s1
InChIKeyWPUDGSWVBYMMPX-HNNXBMFYSA-N
XLogP3.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Bis[3-(1-pyrrolidinylsulfonyl)phenyl]methanone
CID 1205752
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CID 7528622
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
CID 9463969
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide
CID 155527580
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
3-(4-Methylbenzene-1-sulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-1-one
CID 271389
N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide
CID 155562013
1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
Butyrophenone, 4'-methylsulfonyl-4-(1-pyrrolidinyl)-
CID 43134

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone (CID 139792691) is 1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone is Cc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone?
The InChIKey is WPUDGSWVBYMMPX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-14-2-8-18(9-3-14)25(23,24)21-11-10-15(13-21)12-19(22)16-4-6-17(20)7-5-16/h2-9,15H,10-13H2,1H3/t15-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone?
1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone has a molecular weight of 361.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 139792691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).