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

C28H23N5O7S3 — CID 43847966

IUPAC2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)C(c4cccnc4)C3C2=O)cc1
InChIInChI=1S/C28H23N5O7S3/c1-40-18-8-6-17(7-9-18)33-25(35)22-21(15-3-2-12-30-13-15)24-27(41-23(22)26(33)36)32(28(37)42-24)14-20(34)31-16-4-10-19(11-5-16)43(29,38)39/h2-13,21-23H,14H2,1H3,(H,31,34)(H2,29,38,39)
InChIKeyOJCAJXDEUHSHHG-UHFFFAOYSA-N
MW637.72 g/mol
LogP2.40
Rot. Bonds7

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

2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 43847966) has the molecular formula C28H23N5O7S3 and a molecular weight of 637.72 g/mol. Its IUPAC name is 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-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 Name2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID43847966
Molecular FormulaC28H23N5O7S3
Molecular Weight637.72 g/mol
Exact Mass637.08
IUPAC Name2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)C(c4cccnc4)C3C2=O)cc1
InChIInChI=1S/C28H23N5O7S3/c1-40-18-8-6-17(7-9-18)33-25(35)22-21(15-3-2-12-30-13-15)24-27(41-23(22)26(33)36)32(28(37)42-24)14-20(34)31-16-4-10-19(11-5-16)43(29,38)39/h2-13,21-23H,14H2,1H3,(H,31,34)(H2,29,38,39)
InChIKeyOJCAJXDEUHSHHG-UHFFFAOYSA-N
XLogP2.40
TPSA170.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 18862143
ethyl 4-[(8R)-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)-en-11-yl]benzoate
CID 43846189
2-[(8R)-11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
CID 43846309
2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-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 43847967
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
2-[(8S)-8-(furan-2-yl)-11-(4-methoxyphenyl)-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 16635536
N-(4-methoxyphenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19248963
ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 18862455
ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
CID 19249042
2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 43848716
N-(4-methoxyphenyl)-2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 18862136
2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 16634893

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-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-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (CID 43847966) is 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-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-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-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-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)C(c4cccnc4)C3C2=O)cc1.
What is the InChIKey of 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-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 OJCAJXDEUHSHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O7S3/c1-40-18-8-6-17(7-9-18)33-25(35)22-21(15-3-2-12-30-13-15)24-27(41-23(22)26(33)36)32(28(37)42-24)14-20(34)31-16-4-10-19(11-5-16)43(29,38)39/h2-13,21-23H,14H2,1H3,(H,31,34)(H2,29,38,39).
What are the key properties of 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?
2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-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 637.72 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-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 43847966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).