2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one

C25H23NO3S — CID 42599795

IUPAC2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)cc4c(c3C2)CCCC4=O)cc1
InChIInChI=1S/C25H23NO3S/c1-17-10-12-19(13-11-17)30(28,29)26-15-23-20-8-5-9-25(27)22(20)14-21(24(23)16-26)18-6-3-2-4-7-18/h2-4,6-7,10-14H,5,8-9,15-16H2,1H3
InChIKeyMVVMXTQYPFWHPZ-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.89
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one

2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one (PubChem CID 42599795) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one
PubChem CID42599795
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)cc4c(c3C2)CCCC4=O)cc1
InChIInChI=1S/C25H23NO3S/c1-17-10-12-19(13-11-17)30(28,29)26-15-23-20-8-5-9-25(27)22(20)14-21(24(23)16-26)18-6-3-2-4-7-18/h2-4,6-7,10-14H,5,8-9,15-16H2,1H3
InChIKeyMVVMXTQYPFWHPZ-UHFFFAOYSA-N
XLogP4.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.89
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
2-(Naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 706849
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
(1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one
CID 162399101
2-((4-Benzylpiperazin-1-yl)sulfonyl)anthracene-9,10-dione
CID 16832110
N-[(E)-2-(4-acetylphenyl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide
CID 15471006

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one (CID 42599795) is 2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one is Cc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)cc4c(c3C2)CCCC4=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one?
The InChIKey is MVVMXTQYPFWHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-17-10-12-19(13-11-17)30(28,29)26-15-23-20-8-5-9-25(27)22(20)14-21(24(23)16-26)18-6-3-2-4-7-18/h2-4,6-7,10-14H,5,8-9,15-16H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one?
2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one has a molecular weight of 417.53 g/mol, XLogP of 4.89, 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-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one is sourced from PubChem (CID 42599795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).