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

C28H20ClFN4O7S3 — CID 43852998

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

2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 43852998) has the molecular formula C28H20ClFN4O7S3 and a molecular weight of 675.14 g/mol. Its IUPAC name is 2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 43852998
• Molecular Formula: C28H20ClFN4O7S3
• Molecular Weight: 675.14 g/mol
• Exact Mass: 674.02
• IUPAC Name: 2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C28H20ClFN4O7S3/c29-13-1-10-19(41-12-20(35)32-15-4-8-17(9-5-15)44(31,39)40)18(11-13)21-22-24(42-25-23(21)43-28(38)33-25)27(37)34(26(22)36)16-6-2-14(30)3-7-16/h1-11,21-22,24H,12H2,(H,32,35)(H,33,38)(H2,31,39,40)
• InChIKey: MLWWGQXWIDOTHL-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 168.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.14
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
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-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (CID 43852998) is 2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

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

The canonical SMILES for 2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1.

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

The InChIKey is MLWWGQXWIDOTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN4O7S3/c29-13-1-10-19(41-12-20(35)32-15-4-8-17(9-5-15)44(31,39)40)18(11-13)21-22-24(42-25-23(21)43-28(38)33-25)27(37)34(26(22)36)16-6-2-14(30)3-7-16/h1-11,21-22,24H,12H2,(H,32,35)(H,33,38)(H2,31,39,40).

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

2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 675.14 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 43852998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).