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

C24H21NO3S — CID 42599794

IUPAC2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)cc4c(c3C2)CCC4=O)cc1
InChIInChI=1S/C24H21NO3S/c1-16-7-9-18(10-8-16)29(27,28)25-14-22-19-11-12-24(26)21(19)13-20(23(22)15-25)17-5-3-2-4-6-17/h2-10,13H,11-12,14-15H2,1H3
InChIKeyRTXGVASWUGAZNK-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.50
Rot. Bonds3

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

2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one (PubChem CID 42599794) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one
PubChem CID42599794
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)cc4c(c3C2)CCC4=O)cc1
InChIInChI=1S/C24H21NO3S/c1-16-7-9-18(10-8-16)29(27,28)25-14-22-19-11-12-24(26)21(19)13-20(23(22)15-25)17-5-3-2-4-6-17/h2-10,13H,11-12,14-15H2,1H3
InChIKeyRTXGVASWUGAZNK-UHFFFAOYSA-N
XLogP4.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,5-Dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2531714
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
(3S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 57343159
(3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 57343163
(3S)-5-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 57343164
(3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one
CID 57343263
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936053
N-[(E)-2-(4-acetylphenyl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide
CID 15471006
2-(p-Toluenesulfonyl)-5-phthalimidomethylisoindoline
CID 15167902
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
CID 89904308

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one (CID 42599794) is 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one is Cc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)cc4c(c3C2)CCC4=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one?
The InChIKey is RTXGVASWUGAZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-16-7-9-18(10-8-16)29(27,28)25-14-22-19-11-12-24(26)21(19)13-20(23(22)15-25)17-5-3-2-4-6-17/h2-10,13H,11-12,14-15H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one?
2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one has a molecular weight of 403.50 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one is sourced from PubChem (CID 42599794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).