1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one

C19H21NO3S — CID 102236049

IUPAC1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)CC2CCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S/c1-15-7-11-19(12-8-15)24(22,23)20-14-18(21)13-17(20)10-9-16-5-3-2-4-6-16/h2-8,11-12,17H,9-10,13-14H2,1H3
InChIKeyWRMLFYUUKRIBLF-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.96
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one

1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one (PubChem CID 102236049) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
PubChem CID102236049
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)CC2CCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S/c1-15-7-11-19(12-8-15)24(22,23)20-14-18(21)13-17(20)10-9-16-5-3-2-4-6-16/h2-8,11-12,17H,9-10,13-14H2,1H3
InChIKeyWRMLFYUUKRIBLF-UHFFFAOYSA-N
XLogP2.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
CID 102590772
(2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole
CID 102435340
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
1-(4-fluorophenyl)sulfonyl-2-[2-(4-methylphenyl)ethyl]piperidine
CID 142470254
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
4-(4-fluorophenyl)sulfonyl-3-(2-phenylethyl)morpholine
CID 155269127
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one
CID 122229704
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 25209754

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one (CID 102236049) is 1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one is Cc1ccc(S(=O)(=O)N2CC(=O)CC2CCc2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one?
The InChIKey is WRMLFYUUKRIBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15-7-11-19(12-8-15)24(22,23)20-14-18(21)13-17(20)10-9-16-5-3-2-4-6-16/h2-8,11-12,17H,9-10,13-14H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one?
1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one has a molecular weight of 343.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one is sourced from PubChem (CID 102236049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).