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

C18H17NO3S — CID 42599796

IUPAC2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc4c(c3C2)CCC4=O)cc1
InChIInChI=1S/C18H17NO3S/c1-12-2-5-14(6-3-12)23(21,22)19-10-13-4-7-16-15(17(13)11-19)8-9-18(16)20/h2-7H,8-11H2,1H3
InChIKeyWDCCMTLCOHDLMI-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.83
Rot. Bonds2

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

2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one (PubChem CID 42599796) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one
PubChem CID42599796
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one
SMILESCc1ccc(S(=O)(=O)N2Cc3ccc4c(c3C2)CCC4=O)cc1
InChIInChI=1S/C18H17NO3S/c1-12-2-5-14(6-3-12)23(21,22)19-10-13-4-7-16-15(17(13)11-19)8-9-18(16)20/h2-7H,8-11H2,1H3
InChIKeyWDCCMTLCOHDLMI-UHFFFAOYSA-N
XLogP2.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
1,1-Dioxo-2-[(4-propan-2-ylphenyl)methyl]-1,2-benzothiazol-3-one
CID 7382250
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
5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2,3-dimethylbenzenesulfonamide
CID 50954150

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one (CID 42599796) is 2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one is Cc1ccc(S(=O)(=O)N2Cc3ccc4c(c3C2)CCC4=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one?
The InChIKey is WDCCMTLCOHDLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-12-2-5-14(6-3-12)23(21,22)19-10-13-4-7-16-15(17(13)11-19)8-9-18(16)20/h2-7H,8-11H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one?
2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one has a molecular weight of 327.41 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one is sourced from PubChem (CID 42599796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).