2-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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

C29H23ClN4O8S3 — CID 21227529

About 2-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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 21227529) has the molecular formula C29H23ClN4O8S3 and a molecular weight of 687.18 g/mol. Its IUPAC name is 2-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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: 21227529
• Molecular Formula: C29H23ClN4O8S3
• Molecular Weight: 687.18 g/mol
• Exact Mass: 686.04
• IUPAC Name: 2-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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: COc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)ccc1O
• InChI: InChI=1S/C29H23ClN4O8S3/c1-42-20-12-14(2-11-19(20)35)22-23-24(27(38)34(26(23)37)17-7-3-15(30)4-8-17)43-28-25(22)44-29(39)33(28)13-21(36)32-16-5-9-18(10-6-16)45(31,40)41/h2-12,22-24,35H,13H2,1H3,(H,32,36)(H2,31,40,41)
• InChIKey: QRKQCOWDQOEUPX-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 178.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.18
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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 21227529) is 2-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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 COc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)ccc1O.

What is the InChIKey of 2-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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 QRKQCOWDQOEUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O8S3/c1-42-20-12-14(2-11-19(20)35)22-23-24(27(38)34(26(23)37)17-7-3-15(30)4-8-17)43-28-25(22)44-29(39)33(28)13-21(36)32-16-5-9-18(10-6-16)45(31,40)41/h2-12,22-24,35H,13H2,1H3,(H,32,36)(H2,31,40,41).

What are the key properties of 2-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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 687.18 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-chlorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-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 21227529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).