2-[8-(2-methoxyphenyl)-11-(4-nitrophenyl)-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

C29H23N5O9S3 — CID 43847536

About 2-[8-(2-methoxyphenyl)-11-(4-nitrophenyl)-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-methoxyphenyl)-11-(4-nitrophenyl)-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 43847536) has the molecular formula C29H23N5O9S3 and a molecular weight of 681.73 g/mol. Its IUPAC name is 2-[8-(2-methoxyphenyl)-11-(4-nitrophenyl)-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-methoxyphenyl)-11-(4-nitrophenyl)-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: 43847536
• Molecular Formula: C29H23N5O9S3
• Molecular Weight: 681.73 g/mol
• Exact Mass: 681.07
• IUPAC Name: 2-[8-(2-methoxyphenyl)-11-(4-nitrophenyl)-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: COc1ccccc1C1c2sc(=O)n(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21
• InChI: InChI=1S/C29H23N5O9S3/c1-43-20-5-3-2-4-19(20)22-23-24(27(37)33(26(23)36)16-8-10-17(11-9-16)34(39)40)44-28-25(22)45-29(38)32(28)14-21(35)31-15-6-12-18(13-7-15)46(30,41)42/h2-13,22-24H,14H2,1H3,(H,31,35)(H2,30,41,42)
• InChIKey: IRZWIZLUECBKIJ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 201.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.73
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-methoxyphenyl)-11-(4-nitrophenyl)-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-methoxyphenyl)-11-(4-nitrophenyl)-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 43847536) is 2-[8-(2-methoxyphenyl)-11-(4-nitrophenyl)-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-methoxyphenyl)-11-(4-nitrophenyl)-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-methoxyphenyl)-11-(4-nitrophenyl)-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 COc1ccccc1C1c2sc(=O)n(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21.

What is the InChIKey of 2-[8-(2-methoxyphenyl)-11-(4-nitrophenyl)-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 IRZWIZLUECBKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O9S3/c1-43-20-5-3-2-4-19(20)22-23-24(27(37)33(26(23)36)16-8-10-17(11-9-16)34(39)40)44-28-25(22)45-29(38)32(28)14-21(35)31-15-6-12-18(13-7-15)46(30,41)42/h2-13,22-24H,14H2,1H3,(H,31,35)(H2,30,41,42).

What are the key properties of 2-[8-(2-methoxyphenyl)-11-(4-nitrophenyl)-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-methoxyphenyl)-11-(4-nitrophenyl)-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 681.73 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2-methoxyphenyl)-11-(4-nitrophenyl)-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 43847536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).