2-[8-(2-hydroxyphenyl)-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

C28H21N5O9S3 — CID 21227606

About 2-[8-(2-hydroxyphenyl)-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-hydroxyphenyl)-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 21227606) has the molecular formula C28H21N5O9S3 and a molecular weight of 667.70 g/mol. Its IUPAC name is 2-[8-(2-hydroxyphenyl)-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-hydroxyphenyl)-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: 21227606
• Molecular Formula: C28H21N5O9S3
• Molecular Weight: 667.70 g/mol
• Exact Mass: 667.05
• IUPAC Name: 2-[8-(2-hydroxyphenyl)-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: NS(=O)(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccccc2O)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C28H21N5O9S3/c29-45(41,42)17-11-5-14(6-12-17)30-20(35)13-31-27-24(44-28(31)38)21(18-3-1-2-4-19(18)34)22-23(43-27)26(37)32(25(22)36)15-7-9-16(10-8-15)33(39)40/h1-12,21-23,34H,13H2,(H,30,35)(H2,29,41,42)
• InChIKey: FACAPXPFEDLLFX-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 212.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.70
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
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-hydroxyphenyl)-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-hydroxyphenyl)-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 21227606) is 2-[8-(2-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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 NS(=O)(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccccc2O)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1.

What is the InChIKey of 2-[8-(2-hydroxyphenyl)-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 FACAPXPFEDLLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O9S3/c29-45(41,42)17-11-5-14(6-12-17)30-20(35)13-31-27-24(44-28(31)38)21(18-3-1-2-4-19(18)34)22-23(43-27)26(37)32(25(22)36)15-7-9-16(10-8-15)33(39)40/h1-12,21-23,34H,13H2,(H,30,35)(H2,29,41,42).

What are the key properties of 2-[8-(2-hydroxyphenyl)-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-hydroxyphenyl)-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 667.70 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2-hydroxyphenyl)-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 21227606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).