4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole

C26H27NO2S — CID 10811912

About 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole

4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole (PubChem CID 10811912) has the molecular formula C26H27NO2S and a molecular weight of 417.57 g/mol. Its IUPAC name is 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole.

Molecular Properties

• Compound Name: 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole
• PubChem CID: 10811912
• Molecular Formula: C26H27NO2S
• Molecular Weight: 417.57 g/mol
• Exact Mass: 417.18
• IUPAC Name: 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole
• SMILES: Cc1ccc(S(=O)(=O)N2Cc3c(C)c(-c4ccccc4)c4c(c3C2)CCCC4)cc1
• InChI: InChI=1S/C26H27NO2S/c1-18-12-14-21(15-13-18)30(28,29)27-16-24-19(2)26(20-8-4-3-5-9-20)23-11-7-6-10-22(23)25(24)17-27/h3-5,8-9,12-15H,6-7,10-11,16-17H2,1-2H3
• InChIKey: XBWZXKXDEMTZPH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole?

The IUPAC name of 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole (CID 10811912) is 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole.

What is the SMILES notation for 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole?

The canonical SMILES for 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole is Cc1ccc(S(=O)(=O)N2Cc3c(C)c(-c4ccccc4)c4c(c3C2)CCCC4)cc1.

What is the InChIKey of 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole?

The InChIKey is XBWZXKXDEMTZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2S/c1-18-12-14-21(15-13-18)30(28,29)27-16-24-19(2)26(20-8-4-3-5-9-20)23-11-7-6-10-22(23)25(24)17-27/h3-5,8-9,12-15H,6-7,10-11,16-17H2,1-2H3.

What are the key properties of 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole?

4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole has a molecular weight of 417.57 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 10811912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).