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

C28H18BrClN4O7S2 — CID 43852381

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

2-[4-bromo-2-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 43852381) has the molecular formula C28H18BrClN4O7S2 and a molecular weight of 701.96 g/mol. Its IUPAC name is 2-[4-bromo-2-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 43852381
• Molecular Formula: C28H18BrClN4O7S2
• Molecular Weight: 701.96 g/mol
• Exact Mass: 699.95
• IUPAC Name: 2-[4-bromo-2-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H18BrClN4O7S2/c29-13-1-10-19(41-12-20(35)31-15-4-2-14(30)3-5-15)18(11-13)21-22-24(42-25-23(21)43-28(38)32-25)27(37)33(26(22)36)16-6-8-17(9-7-16)34(39)40/h1-11,21-22,24H,12H2,(H,31,35)(H,32,38)
• InChIKey: OGVGWETVGPAJLT-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 151.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.96
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-bromo-2-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 43852381) is 2-[4-bromo-2-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide is O=C(COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21)Nc1ccc(Cl)cc1.

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

The InChIKey is OGVGWETVGPAJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrClN4O7S2/c29-13-1-10-19(41-12-20(35)31-15-4-2-14(30)3-5-15)18(11-13)21-22-24(42-25-23(21)43-28(38)32-25)27(37)33(26(22)36)16-6-8-17(9-7-16)34(39)40/h1-11,21-22,24H,12H2,(H,31,35)(H,32,38).

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

2-[4-bromo-2-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 701.96 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 43852381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).