5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

C22H18N6O7S3 — CID 21227069

About 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 21227069) has the molecular formula C22H18N6O7S3 and a molecular weight of 574.62 g/mol. Its IUPAC name is 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

Molecular Properties

• Compound Name: 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• PubChem CID: 21227069
• Molecular Formula: C22H18N6O7S3
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.04
• IUPAC Name: 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• SMILES: NC(=O)N1C(=O)C2Sc3c(sc(=O)n3CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C(c3cccnc3)C2C1=O
• InChI: InChI=1S/C22H18N6O7S3/c23-21(32)28-18(30)15-14(10-2-1-7-25-8-10)17-20(36-16(15)19(28)31)27(22(33)37-17)9-13(29)26-11-3-5-12(6-4-11)38(24,34)35/h1-8,14-16H,9H2,(H2,23,32)(H,26,29)(H2,24,34,35)
• InChIKey: TZXXLMIOXVZDHG-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 204.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The IUPAC name of 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 21227069) is 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

What is the SMILES notation for 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The canonical SMILES for 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is NC(=O)N1C(=O)C2Sc3c(sc(=O)n3CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C(c3cccnc3)C2C1=O.

What is the InChIKey of 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The InChIKey is TZXXLMIOXVZDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O7S3/c23-21(32)28-18(30)15-14(10-2-1-7-25-8-10)17-20(36-16(15)19(28)31)27(22(33)37-17)9-13(29)26-11-3-5-12(6-4-11)38(24,34)35/h1-8,14-16H,9H2,(H2,23,32)(H,26,29)(H2,24,34,35).

What are the key properties of 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide has a molecular weight of 574.62 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is sourced from PubChem (CID 21227069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).