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

C29H21F3N4O7S3 — CID 43852422

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

N-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 43852422) has the molecular formula C29H21F3N4O7S3 and a molecular weight of 690.70 g/mol. Its IUPAC name is N-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• PubChem CID: 43852422
• Molecular Formula: C29H21F3N4O7S3
• Molecular Weight: 690.70 g/mol
• Exact Mass: 690.05
• IUPAC Name: N-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)COc2cccc(C3c4sc(=O)[nH]c4SC4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C43)c2)cc1
• InChI: InChI=1S/C29H21F3N4O7S3/c30-29(31,32)15-4-2-5-17(12-15)36-26(38)22-21(23-25(35-28(40)45-23)44-24(22)27(36)39)14-3-1-6-18(11-14)43-13-20(37)34-16-7-9-19(10-8-16)46(33,41)42/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40)(H2,33,41,42)
• InChIKey: GBTWAQKVDBOOEU-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 168.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.70
LogP ≤ 5	3.92
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 N-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The IUPAC name of N-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 43852422) is N-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is NS(=O)(=O)c1ccc(NC(=O)COc2cccc(C3c4sc(=O)[nH]c4SC4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C43)c2)cc1.

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

The InChIKey is GBTWAQKVDBOOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O7S3/c30-29(31,32)15-4-2-5-17(12-15)36-26(38)22-21(23-25(35-28(40)45-23)44-24(22)27(36)39)14-3-1-6-18(11-14)43-13-20(37)34-16-7-9-19(10-8-16)46(33,41)42/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40)(H2,33,41,42).

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

N-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 690.70 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 43852422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).