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

C27H22N4O6S4 — CID 18862110

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

2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 18862110) has the molecular formula C27H22N4O6S4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 18862110
• Molecular Formula: C27H22N4O6S4
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.04
• IUPAC Name: 2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@H](c4cccs4)c4sc(=O)n(CC(=O)Nc5ccc(S(N)(=O)=O)cc5)c4S[C@@H]3C2=O)cc1
• InChI: InChI=1S/C27H22N4O6S4/c1-14-4-8-16(9-5-14)31-24(33)21-20(18-3-2-12-38-18)23-26(39-22(21)25(31)34)30(27(35)40-23)13-19(32)29-15-6-10-17(11-7-15)41(28,36)37/h2-12,20-22H,13H2,1H3,(H,29,32)(H2,28,36,37)/t20-,21+,22-/m0/s1
• InChIKey: VXGIIXUXYXADCL-BDTNDASRSA-N
• XLogP: 3.36
• TPSA: 148.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (CID 18862110) is 2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is Cc1ccc(N2C(=O)[C@@H]3[C@H](c4cccs4)c4sc(=O)n(CC(=O)Nc5ccc(S(N)(=O)=O)cc5)c4S[C@@H]3C2=O)cc1.

What is the InChIKey of 2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?

The InChIKey is VXGIIXUXYXADCL-BDTNDASRSA-N. The full InChI is InChI=1S/C27H22N4O6S4/c1-14-4-8-16(9-5-14)31-24(33)21-20(18-3-2-12-38-18)23-26(39-22(21)25(31)34)30(27(35)40-23)13-19(32)29-15-6-10-17(11-7-15)41(28,36)37/h2-12,20-22H,13H2,1H3,(H,29,32)(H2,28,36,37)/t20-,21+,22-/m0/s1.

What are the key properties of 2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?

2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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 626.76 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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 18862110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).