2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one

C21H21NO4S — CID 134850954

IUPAC2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one
SMILESCC(=O)Cc1cc2c(c3c1CCC3=O)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C21H21NO4S/c1-13-3-5-17(6-4-13)27(25,26)22-11-16-10-15(9-14(2)23)18-7-8-20(24)21(18)19(16)12-22/h3-6,10H,7-9,11-12H2,1-2H3
InChIKeyGWQAMIJZAQUGEK-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.96
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one

2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one (PubChem CID 134850954) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one
PubChem CID134850954
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one
SMILESCC(=O)Cc1cc2c(c3c1CCC3=O)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C21H21NO4S/c1-13-3-5-17(6-4-13)27(25,26)22-11-16-10-15(9-14(2)23)18-7-8-20(24)21(18)19(16)12-22/h3-6,10H,7-9,11-12H2,1-2H3
InChIKeyGWQAMIJZAQUGEK-UHFFFAOYSA-N
XLogP2.96
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-Methyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602412
2-[2-(2,5-Dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2531714
4-[(5-Tert-butyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602471
4-[2-(5-Tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
CID 137635300
4-[2-(5-Methyl-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
CID 137644957
4,9-Dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162656330
2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162658519
2-Tosylisoindolin-1-one
CID 11087419
2-(p-Toluenesulfonyl)-5-phthalimidomethylisoindoline
CID 15167902
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
CID 89904308
2-Ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde
CID 173324070
2-(2,4-dimethylbenzyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 678614

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one (CID 134850954) is 2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one is CC(=O)Cc1cc2c(c3c1CCC3=O)CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one?
The InChIKey is GWQAMIJZAQUGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13-3-5-17(6-4-13)27(25,26)22-11-16-10-15(9-14(2)23)18-7-8-20(24)21(18)19(16)12-22/h3-6,10H,7-9,11-12H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one?
2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one has a molecular weight of 383.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-5-(2-oxopropyl)-1,3,6,7-tetrahydrocyclopenta[e]isoindol-8-one is sourced from PubChem (CID 134850954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).