1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone

C42H40N2O6S2 — CID 162108487

IUPAC1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
SMILESCC(=O)C1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2Cc2ccccc21.CC(=O)c1c2c(cc3ccccc13)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C21H21NO3S.C21H19NO3S/c2*1-14-7-9-18(10-8-14)26(24,25)22-12-17-11-16-5-3-4-6-19(16)21(15(2)23)20(17)13-22/h3-10,17H,11-13H2,1-2H3;3-11H,12-13H2,1-2H3
InChIKeyZFVBWLZVPRKHAG-UHFFFAOYSA-N
MW732.92 g/mol
LogP7.27
Rot. Bonds6

About 1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone

1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone (PubChem CID 162108487) has the molecular formula C42H40N2O6S2 and a molecular weight of 732.92 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
PubChem CID162108487
Molecular FormulaC42H40N2O6S2
Molecular Weight732.92 g/mol
Exact Mass732.23
IUPAC Name1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
SMILESCC(=O)C1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2Cc2ccccc21.CC(=O)c1c2c(cc3ccccc13)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C21H21NO3S.C21H19NO3S/c2*1-14-7-9-18(10-8-14)26(24,25)22-12-17-11-16-5-3-4-6-19(16)21(15(2)23)20(17)13-22/h3-10,17H,11-13H2,1-2H3;3-11H,12-13H2,1-2H3
InChIKeyZFVBWLZVPRKHAG-UHFFFAOYSA-N
XLogP7.27
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.92
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,5aR,6R,8aR,8bR)-2-cyclohexyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione
CID 51359250
(3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione
CID 51359249
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
(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
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
CID 89904308
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,7,8-tetrahydrocyclopenta[e]isoindol-6-one
CID 42599794
2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one
CID 42599795
2-[[15-(4-Methylphenyl)sulfonyl-15-azatricyclo[10.5.2.013,17]nonadeca-1(18),12(19),13(17)-trien-18-yl]methyl]isoindole-1,3-dione
CID 102494392
8,24-Dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene
CID 134837848
8,22-Dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene
CID 134837849
8,25-Dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene
CID 134837893

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone?
The IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone (CID 162108487) is 1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone is CC(=O)C1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2Cc2ccccc21.CC(=O)c1c2c(cc3ccccc13)CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone?
The InChIKey is ZFVBWLZVPRKHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S.C21H19NO3S/c2*1-14-7-9-18(10-8-14)26(24,25)22-12-17-11-16-5-3-4-6-19(16)21(15(2)23)20(17)13-22/h3-10,17H,11-13H2,1-2H3;3-11H,12-13H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone?
1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone has a molecular weight of 732.92 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone;1-[2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone is sourced from PubChem (CID 162108487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).