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

C28H22N4O7S3 — CID 78579549

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

N-(4-sulfamoylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 78579549) has the molecular formula C28H22N4O7S3 and a molecular weight of 622.71 g/mol. Its IUPAC name is N-(4-sulfamoylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-sulfamoylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• PubChem CID: 78579549
• Molecular Formula: C28H22N4O7S3
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.07
• IUPAC Name: N-(4-sulfamoylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1
• InChI: InChI=1S/C28H22N4O7S3/c29-42(37,38)17-12-10-15(11-13-17)30-20(33)14-39-19-9-5-4-8-18(19)21-22-24(40-25-23(21)41-28(36)31-25)27(35)32(26(22)34)16-6-2-1-3-7-16/h1-13,21-22,24H,14H2,(H,30,33)(H,31,36)(H2,29,37,38)/t21-,22?,24?/m1/s1
• InChIKey: CGUAQGRNWZPQAY-ZLHNRXBCSA-N
• XLogP: 2.90
• TPSA: 168.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
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 N-(4-sulfamoylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The IUPAC name of N-(4-sulfamoylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 78579549) is N-(4-sulfamoylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-sulfamoylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1.

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

The InChIKey is CGUAQGRNWZPQAY-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H22N4O7S3/c29-42(37,38)17-12-10-15(11-13-17)30-20(33)14-39-19-9-5-4-8-18(19)21-22-24(40-25-23(21)41-28(36)31-25)27(35)32(26(22)34)16-6-2-1-3-7-16/h1-13,21-22,24H,14H2,(H,30,33)(H,31,36)(H2,29,37,38)/t21-,22?,24?/m1/s1.

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

N-(4-sulfamoylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 622.71 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-sulfamoylphenyl)-2-[2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 78579549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).