7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole

C33H29NO2S — CID 138964199

IUPAC7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)c(-c4ccccc4)c4cc(C)c(C)cc4c3C2)cc1
InChIInChI=1S/C33H29NO2S/c1-22-14-16-27(17-15-22)37(35,36)34-20-30-28-18-23(2)24(3)19-29(28)32(25-10-6-4-7-11-25)33(31(30)21-34)26-12-8-5-9-13-26/h4-19H,20-21H2,1-3H3
InChIKeyFVRIKDZKCYQHCT-UHFFFAOYSA-N
MW503.67 g/mol
LogP7.80
Rot. Bonds4

About 7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole

7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole (PubChem CID 138964199) has the molecular formula C33H29NO2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole.

Molecular Properties

Compound Name7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole
PubChem CID138964199
Molecular FormulaC33H29NO2S
Molecular Weight503.67 g/mol
Exact Mass503.19
IUPAC Name7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)c(-c4ccccc4)c4cc(C)c(C)cc4c3C2)cc1
InChIInChI=1S/C33H29NO2S/c1-22-14-16-27(17-15-22)37(35,36)34-20-30-28-18-23(2)24(3)19-29(28)32(25-10-6-4-7-11-25)33(31(30)21-34)26-12-8-5-9-13-26/h4-19H,20-21H2,1-3H3
InChIKeyFVRIKDZKCYQHCT-UHFFFAOYSA-N
XLogP7.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole
CID 10811912
4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 102380568
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11382924
methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate
CID 71507854
3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289711
3-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrole
CID 135020021
13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene
CID 134837852
10,23,28,34-tetrakis-(4-methylphenyl)sulfonyl-10,23,28,34-tetrazaheptacyclo[17.7.3.36,14.13,25.14,8.112,16.117,21]hexatriaconta-1,3(30),4(36),5,7,12,14,16(32),17(31),18,20,25-dodecaene
CID 100934368
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

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole?
The IUPAC name of 7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole (CID 138964199) is 7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole.
What is the SMILES notation for 7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole?
The canonical SMILES for 7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole is Cc1ccc(S(=O)(=O)N2Cc3c(-c4ccccc4)c(-c4ccccc4)c4cc(C)c(C)cc4c3C2)cc1.
What is the InChIKey of 7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole?
The InChIKey is FVRIKDZKCYQHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO2S/c1-22-14-16-27(17-15-22)37(35,36)34-20-30-28-18-23(2)24(3)19-29(28)32(25-10-6-4-7-11-25)33(31(30)21-34)26-12-8-5-9-13-26/h4-19H,20-21H2,1-3H3.
What are the key properties of 7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole?
7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole has a molecular weight of 503.67 g/mol, XLogP of 7.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole is sourced from PubChem (CID 138964199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).