2-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide

C32H30N4O6S3 — CID 16635797

About 2-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide

2-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16635797) has the molecular formula C32H30N4O6S3 and a molecular weight of 662.82 g/mol. Its IUPAC name is 2-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-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-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 16635797
• Molecular Formula: C32H30N4O6S3
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.13
• IUPAC Name: 2-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
• SMILES: CC(C)(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1
• InChI: InChI=1S/C32H30N4O6S3/c1-32(2,3)19-11-9-18(10-12-19)24-25-26(29(39)36(28(25)38)21-7-5-4-6-8-21)43-30-27(24)44-31(40)35(30)17-23(37)34-20-13-15-22(16-14-20)45(33,41)42/h4-16,24-26H,17H2,1-3H3,(H,34,37)(H2,33,41,42)/t24-,25?,26?/m1/s1
• InChIKey: HMJYRKSBXGUTQI-JDSVYEKJSA-N
• XLogP: 4.29
• TPSA: 148.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	4.29
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-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-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (CID 16635797) is 2-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-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-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-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-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is CC(C)(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1.

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

The InChIKey is HMJYRKSBXGUTQI-JDSVYEKJSA-N. The full InChI is InChI=1S/C32H30N4O6S3/c1-32(2,3)19-11-9-18(10-12-19)24-25-26(29(39)36(28(25)38)21-7-5-4-6-8-21)43-30-27(24)44-31(40)35(30)17-23(37)34-20-13-15-22(16-14-20)45(33,41)42/h4-16,24-26H,17H2,1-3H3,(H,34,37)(H2,33,41,42)/t24-,25?,26?/m1/s1.

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

2-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-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 662.82 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-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 16635797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).