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

C34H38N2O4S — CID 102494392

About 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

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 (PubChem CID 102494392) has the molecular formula C34H38N2O4S and a molecular weight of 570.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 102494392
• Molecular Formula: C34H38N2O4S
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.26
• IUPAC Name: 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
• SMILES: Cc1ccc(S(=O)(=O)N2Cc3c4cc(CN5C(=O)c6ccccc6C5=O)c(c3C2)CCCCCCCCCC4)cc1
• InChI: InChI=1S/C34H38N2O4S/c1-24-16-18-27(19-17-24)41(39,40)35-22-31-25-12-8-6-4-2-3-5-7-9-13-28(32(31)23-35)26(20-25)21-36-33(37)29-14-10-11-15-30(29)34(36)38/h10-11,14-20H,2-9,12-13,21-23H2,1H3
• InChIKey: VALMWFPLEYKPLJ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N2Cc3c4cc(CN5C(=O)c6ccccc6C5=O)c(c3C2)CCCCCCCCCC4)cc1.

What is the InChIKey of 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?

The InChIKey is VALMWFPLEYKPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4S/c1-24-16-18-27(19-17-24)41(39,40)35-22-31-25-12-8-6-4-2-3-5-7-9-13-28(32(31)23-35)26(20-25)21-36-33(37)29-14-10-11-15-30(29)34(36)38/h10-11,14-20H,2-9,12-13,21-23H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 570.76 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 102494392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).