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

C29H23FN4O6S3 — CID 16558140

IUPAC2-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESCc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)C(c4ccc(F)cc4)C3C2=O)cc1
InChIInChI=1S/C29H23FN4O6S3/c1-15-2-10-19(11-3-15)34-26(36)23-22(16-4-6-17(30)7-5-16)25-28(41-24(23)27(34)37)33(29(38)42-25)14-21(35)32-18-8-12-20(13-9-18)43(31,39)40/h2-13,22-24H,14H2,1H3,(H,32,35)(H2,31,39,40)
InChIKeyKPZJZALOIPMRNA-UHFFFAOYSA-N
MW638.72 g/mol
LogP3.44
Rot. Bonds6

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

2-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16558140) has the molecular formula C29H23FN4O6S3 and a molecular weight of 638.72 g/mol. Its IUPAC name is 2-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID16558140
Molecular FormulaC29H23FN4O6S3
Molecular Weight638.72 g/mol
Exact Mass638.08
IUPAC Name2-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESCc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)C(c4ccc(F)cc4)C3C2=O)cc1
InChIInChI=1S/C29H23FN4O6S3/c1-15-2-10-19(11-3-15)34-26(36)23-22(16-4-6-17(30)7-5-16)25-28(41-24(23)27(34)37)33(29(38)42-25)14-21(35)32-18-8-12-20(13-9-18)43(31,39)40/h2-13,22-24H,14H2,1H3,(H,32,35)(H2,31,39,40)
InChIKeyKPZJZALOIPMRNA-UHFFFAOYSA-N
XLogP3.44
TPSA148.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.72
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (CID 16558140) is 2-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)C(c4ccc(F)cc4)C3C2=O)cc1.
What is the InChIKey of 2-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is KPZJZALOIPMRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O6S3/c1-15-2-10-19(11-3-15)34-26(36)23-22(16-4-6-17(30)7-5-16)25-28(41-24(23)27(34)37)33(29(38)42-25)14-21(35)32-18-8-12-20(13-9-18)43(31,39)40/h2-13,22-24H,14H2,1H3,(H,32,35)(H2,31,39,40).
What are the key properties of 2-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?
2-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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 638.72 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-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 16558140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).