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

C29H23BrN4O8S3 — CID 43851936

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

2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 43851936) has the molecular formula C29H23BrN4O8S3 and a molecular weight of 731.63 g/mol. Its IUPAC name is 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 43851936
• Molecular Formula: C29H23BrN4O8S3
• Molecular Weight: 731.63 g/mol
• Exact Mass: 729.99
• IUPAC Name: 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C29H23BrN4O8S3/c1-41-20-12-14(2-11-19(20)42-13-21(35)32-16-5-9-18(10-6-16)45(31,39)40)22-23-25(43-26-24(22)44-29(38)33-26)28(37)34(27(23)36)17-7-3-15(30)4-8-17/h2-12,22-23,25H,13H2,1H3,(H,32,35)(H,33,38)(H2,31,39,40)
• InChIKey: QFOROXTWJUWMQG-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 177.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.63
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide (CID 43851936) is 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide is COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1.

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

The InChIKey is QFOROXTWJUWMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN4O8S3/c1-41-20-12-14(2-11-19(20)42-13-21(35)32-16-5-9-18(10-6-16)45(31,39)40)22-23-25(43-26-24(22)44-29(38)33-26)28(37)34(27(23)36)17-7-3-15(30)4-8-17/h2-12,22-23,25H,13H2,1H3,(H,32,35)(H,33,38)(H2,31,39,40).

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

2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 731.63 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 43851936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).