2-[8-(2,3-dichlorophenyl)-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

C29H22Cl2N4O6S3 — CID 43846774

About 2-[8-(2,3-dichlorophenyl)-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-[8-(2,3-dichlorophenyl)-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 43846774) has the molecular formula C29H22Cl2N4O6S3 and a molecular weight of 689.62 g/mol. Its IUPAC name is 2-[8-(2,3-dichlorophenyl)-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-[8-(2,3-dichlorophenyl)-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: 43846774
• Molecular Formula: C29H22Cl2N4O6S3
• Molecular Weight: 689.62 g/mol
• Exact Mass: 688.01
• IUPAC Name: 2-[8-(2,3-dichlorophenyl)-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(c4cccc(Cl)c4Cl)C3C2=O)cc1
• InChI: InChI=1S/C29H22Cl2N4O6S3/c1-14-5-9-16(10-6-14)35-26(37)22-21(18-3-2-4-19(30)23(18)31)25-28(42-24(22)27(35)38)34(29(39)43-25)13-20(36)33-15-7-11-17(12-8-15)44(32,40)41/h2-12,21-22,24H,13H2,1H3,(H,33,36)(H2,32,40,41)
• InChIKey: HACLWWVOJJCRSG-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 148.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.62
LogP ≤ 5	4.61
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-[8-(2,3-dichlorophenyl)-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-[8-(2,3-dichlorophenyl)-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 43846774) is 2-[8-(2,3-dichlorophenyl)-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-[8-(2,3-dichlorophenyl)-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-[8-(2,3-dichlorophenyl)-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(c4cccc(Cl)c4Cl)C3C2=O)cc1.

What is the InChIKey of 2-[8-(2,3-dichlorophenyl)-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 HACLWWVOJJCRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4O6S3/c1-14-5-9-16(10-6-14)35-26(37)22-21(18-3-2-4-19(30)23(18)31)25-28(42-24(22)27(35)38)34(29(39)43-25)13-20(36)33-15-7-11-17(12-8-15)44(32,40)41/h2-12,21-22,24H,13H2,1H3,(H,33,36)(H2,32,40,41).

What are the key properties of 2-[8-(2,3-dichlorophenyl)-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-[8-(2,3-dichlorophenyl)-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 689.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2,3-dichlorophenyl)-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 43846774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).