3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C22H26FNO4S — CID 175873565

IUPAC3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCCC1CC(CCC(O)c2cccc(F)c2)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H26FNO4S/c1-3-16-14-19(9-12-21(25)17-5-4-6-18(23)13-17)24(22(16)26)29(27,28)20-10-7-15(2)8-11-20/h4-8,10-11,13,16,19,21,25H,3,9,12,14H2,1-2H3
InChIKeyLVXZTMKWZIBYPK-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.96
Rot. Bonds7

About 3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 175873565) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID175873565
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCCC1CC(CCC(O)c2cccc(F)c2)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H26FNO4S/c1-3-16-14-19(9-12-21(25)17-5-4-6-18(23)13-17)24(22(16)26)29(27,28)20-10-7-15(2)8-11-20/h4-8,10-11,13,16,19,21,25H,3,9,12,14H2,1-2H3
InChIKeyLVXZTMKWZIBYPK-UHFFFAOYSA-N
XLogP3.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 134600463
1-[(1S)-1-(3-fluorophenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 51966767
(5S)-5-[3-[3-(3-fluorophenoxy)phenyl]-3-hydroxypropyl]-1-propylpyrrolidin-2-one
CID 59985000
1-(3-fluorophenyl)hexan-1-ol
CID 62607026
3-(1,3-dioxan-2-yl)-1-(3-fluorophenyl)propan-1-ol
CID 91658309
(1R)-3-(1,3-dioxan-2-yl)-1-(3-fluorophenyl)propan-1-ol
CID 97293344
1-(3-fluorophenyl)-2-(4-methylanilino)ethanol
CID 60900339
ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 14286492
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 19893286
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
(3S)-1-(3-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 93323615

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 175873565) is 3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is CCC1CC(CCC(O)c2cccc(F)c2)N(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is LVXZTMKWZIBYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-3-16-14-19(9-12-21(25)17-5-4-6-18(23)13-17)24(22(16)26)29(27,28)20-10-7-15(2)8-11-20/h4-8,10-11,13,16,19,21,25H,3,9,12,14H2,1-2H3.
What are the key properties of 3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 419.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 175873565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).