2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide

C33H32N4O6S3 — CID 43845828

About 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide

2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 43845828) has the molecular formula C33H32N4O6S3 and a molecular weight of 676.84 g/mol. Its IUPAC name is 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 43845828
• Molecular Formula: C33H32N4O6S3
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.15
• IUPAC Name: 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)[C@@H](c4ccc(C(C)(C)C)cc4)C3C2=O)cc1
• InChI: InChI=1S/C33H32N4O6S3/c1-18-5-13-22(14-6-18)37-29(39)26-25(19-7-9-20(10-8-19)33(2,3)4)28-31(44-27(26)30(37)40)36(32(41)45-28)17-24(38)35-21-11-15-23(16-12-21)46(34,42)43/h5-16,25-27H,17H2,1-4H3,(H,35,38)(H2,34,42,43)/t25-,26?,27?/m0/s1
• InChIKey: AWKORRXSUNLLDU-JRFCFUNGSA-N
• XLogP: 4.60
• TPSA: 148.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.84
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (CID 43845828) is 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide.

What is the SMILES notation for 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?

The canonical SMILES for 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)[C@@H](c4ccc(C(C)(C)C)cc4)C3C2=O)cc1.

What is the InChIKey of 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?

The InChIKey is AWKORRXSUNLLDU-JRFCFUNGSA-N. The full InChI is InChI=1S/C33H32N4O6S3/c1-18-5-13-22(14-6-18)37-29(39)26-25(19-7-9-20(10-8-19)33(2,3)4)28-31(44-27(26)30(37)40)36(32(41)45-28)17-24(38)35-21-11-15-23(16-12-21)46(34,42)43/h5-16,25-27H,17H2,1-4H3,(H,35,38)(H2,34,42,43)/t25-,26?,27?/m0/s1.

What are the key properties of 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?

2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 676.84 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 43845828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).