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

C24H19Cl2N3O4S2 — CID 16636803

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

N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 16636803) has the molecular formula C24H19Cl2N3O4S2 and a molecular weight of 548.47 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 16636803
• Molecular Formula: C24H19Cl2N3O4S2
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.02
• IUPAC Name: N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: CC1(C)c2sc(=O)n(CC(=O)Nc3ccc(Cl)cc3)c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21
• InChI: InChI=1S/C24H19Cl2N3O4S2/c1-24(2)17-18(21(32)29(20(17)31)15-9-5-13(26)6-10-15)34-22-19(24)35-23(33)28(22)11-16(30)27-14-7-3-12(25)4-8-14/h3-10,17-18H,11H2,1-2H3,(H,27,30)
• InChIKey: KACMFSSRUTUZDX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 16636803) is N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is CC1(C)c2sc(=O)n(CC(=O)Nc3ccc(Cl)cc3)c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21.

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

The InChIKey is KACMFSSRUTUZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4S2/c1-24(2)17-18(21(32)29(20(17)31)15-9-5-13(26)6-10-15)34-22-19(24)35-23(33)28(22)11-16(30)27-14-7-3-12(25)4-8-14/h3-10,17-18H,11H2,1-2H3,(H,27,30).

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

N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 548.47 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 16636803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).