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

C27H20N6O8S3 — CID 43846309

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

2-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 43846309) has the molecular formula C27H20N6O8S3 and a molecular weight of 652.69 g/mol. Its IUPAC name is 2-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-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-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 43846309
• Molecular Formula: C27H20N6O8S3
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.05
• IUPAC Name: 2-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-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@@H](c2cccnc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C27H20N6O8S3/c28-44(40,41)18-9-3-15(4-10-18)30-19(34)13-31-26-23(43-27(31)37)20(14-2-1-11-29-12-14)21-22(42-26)25(36)32(24(21)35)16-5-7-17(8-6-16)33(38)39/h1-12,20-22H,13H2,(H,30,34)(H2,28,40,41)/t20-,21?,22?/m0/s1
• InChIKey: MJPHOMJYUURJJW-HWELCPFYSA-N
• XLogP: 2.29
• TPSA: 204.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	2.29
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-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-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-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (CID 43846309) is 2-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-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-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-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-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-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@@H](c2cccnc2)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)cc1.

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

The InChIKey is MJPHOMJYUURJJW-HWELCPFYSA-N. The full InChI is InChI=1S/C27H20N6O8S3/c28-44(40,41)18-9-3-15(4-10-18)30-19(34)13-31-26-23(43-27(31)37)20(14-2-1-11-29-12-14)21-22(42-26)25(36)32(24(21)35)16-5-7-17(8-6-16)33(38)39/h1-12,20-22H,13H2,(H,30,34)(H2,28,40,41)/t20-,21?,22?/m0/s1.

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

2-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-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 652.69 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-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 43846309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).