2-[4-chloro-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-(2-methylphenyl)acetamide

C29H21ClN4O7S2 — CID 43852375

About 2-[4-chloro-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-(2-methylphenyl)acetamide

2-[4-chloro-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-(2-methylphenyl)acetamide (PubChem CID 43852375) has the molecular formula C29H21ClN4O7S2 and a molecular weight of 637.10 g/mol. Its IUPAC name is 2-[4-chloro-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-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-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-(2-methylphenyl)acetamide
• PubChem CID: 43852375
• Molecular Formula: C29H21ClN4O7S2
• Molecular Weight: 637.10 g/mol
• Exact Mass: 636.05
• IUPAC Name: 2-[4-chloro-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-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21
• InChI: InChI=1S/C29H21ClN4O7S2/c1-14-4-2-3-5-19(14)31-21(35)13-41-20-11-6-15(30)12-18(20)22-23-25(42-26-24(22)43-29(38)32-26)28(37)33(27(23)36)16-7-9-17(10-8-16)34(39)40/h2-12,22-23,25H,13H2,1H3,(H,31,35)(H,32,38)
• InChIKey: MSUNOZRQGARIID-UHFFFAOYSA-N
• XLogP: 5.12
• 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	637.10
LogP ≤ 5	5.12
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-chloro-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-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-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-(2-methylphenyl)acetamide (CID 43852375) is 2-[4-chloro-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-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-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-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-chloro-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-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc(Cl)cc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21.

What is the InChIKey of 2-[4-chloro-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-(2-methylphenyl)acetamide?

The InChIKey is MSUNOZRQGARIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN4O7S2/c1-14-4-2-3-5-19(14)31-21(35)13-41-20-11-6-15(30)12-18(20)22-23-25(42-26-24(22)43-29(38)32-26)28(37)33(27(23)36)16-7-9-17(10-8-16)34(39)40/h2-12,22-23,25H,13H2,1H3,(H,31,35)(H,32,38).

What are the key properties of 2-[4-chloro-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-(2-methylphenyl)acetamide?

2-[4-chloro-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-(2-methylphenyl)acetamide has a molecular weight of 637.10 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-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-(2-methylphenyl)acetamide is sourced from PubChem (CID 43852375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).