1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one

C17H17NO3S — CID 102590772

IUPAC1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
SMILESCc1ccc(C2CC(=O)CN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-13-7-9-14(10-8-13)17-11-15(19)12-18(17)22(20,21)16-5-3-2-4-6-16/h2-10,17H,11-12H2,1H3
InChIKeySOMYLQYKZUFLNA-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.70
Rot. Bonds3

About 1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one

1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one (PubChem CID 102590772) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
PubChem CID102590772
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
SMILESCc1ccc(C2CC(=O)CN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-13-7-9-14(10-8-13)17-11-15(19)12-18(17)22(20,21)16-5-3-2-4-6-16/h2-10,17H,11-12H2,1H3
InChIKeySOMYLQYKZUFLNA-UHFFFAOYSA-N
XLogP2.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
CID 102236049
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 101487948
CID 88948929
CID 88948929
(3S)-2-(benzenesulfonyl)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazole
CID 7377538
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469231
(2R,6R)-1-(benzenesulfonyl)-2-methoxy-6-phenylpiperidin-4-one
CID 132572092
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325
4-[3-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidin-2-yl]-N,N-dimethylaniline
CID 17371195
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one?
The IUPAC name of 1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one (CID 102590772) is 1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one?
The canonical SMILES for 1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one is Cc1ccc(C2CC(=O)CN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one?
The InChIKey is SOMYLQYKZUFLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-13-7-9-14(10-8-13)17-11-15(19)12-18(17)22(20,21)16-5-3-2-4-6-16/h2-10,17H,11-12H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one?
1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one has a molecular weight of 315.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one is sourced from PubChem (CID 102590772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).