N-(4-chlorophenyl)-2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C25H22ClN3O4S2 — CID 19252243

About N-(4-chlorophenyl)-2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-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-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19252243) has the molecular formula C25H22ClN3O4S2 and a molecular weight of 528.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-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-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 19252243
• Molecular Formula: C25H22ClN3O4S2
• Molecular Weight: 528.06 g/mol
• Exact Mass: 527.07
• IUPAC Name: N-(4-chlorophenyl)-2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: Cc1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)Nc4ccc(Cl)cc4)C(C)(C)[C@H]3C2=O)cc1
• InChI: InChI=1S/C25H22ClN3O4S2/c1-13-4-10-16(11-5-13)29-21(31)18-19(22(29)32)34-23-20(25(18,2)3)35-24(33)28(23)12-17(30)27-15-8-6-14(26)7-9-15/h4-11,18-19H,12H2,1-3H3,(H,27,30)/t18-,19+/m1/s1
• InChIKey: ZDUOZLFLQBURCJ-MOPGFXCFSA-N
• XLogP: 4.45
• 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	528.06
LogP ≤ 5	4.45
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-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-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-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19252243) is N-(4-chlorophenyl)-2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-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-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-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-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is Cc1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)Nc4ccc(Cl)cc4)C(C)(C)[C@H]3C2=O)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-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 ZDUOZLFLQBURCJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H22ClN3O4S2/c1-13-4-10-16(11-5-13)29-21(31)18-19(22(29)32)34-23-20(25(18,2)3)35-24(33)28(23)12-17(30)27-15-8-6-14(26)7-9-15/h4-11,18-19H,12H2,1-3H3,(H,27,30)/t18-,19+/m1/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-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-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-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 528.06 g/mol, XLogP of 4.45, 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-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-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 19252243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).