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

C29H19Cl2F3N4O6S3 — CID 16635286

IUPAC2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccc(Cl)c2Cl)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1
InChIInChI=1S/C29H19Cl2F3N4O6S3/c30-18-6-2-5-17(22(18)31)20-21-23(26(41)38(25(21)40)15-4-1-3-13(11-15)29(32,33)34)45-27-24(20)46-28(42)37(27)12-19(39)36-14-7-9-16(10-8-14)47(35,43)44/h1-11,20-21,23H,12H2,(H,36,39)(H2,35,43,44)/t20-,21?,23?/m1/s1
InChIKeyAOQPYPQCIKEUPE-HVIUMASTSA-N
MW743.59 g/mol
LogP5.32
Rot. Bonds6

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

2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16635286) has the molecular formula C29H19Cl2F3N4O6S3 and a molecular weight of 743.59 g/mol. Its IUPAC name is 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-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-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID16635286
Molecular FormulaC29H19Cl2F3N4O6S3
Molecular Weight743.59 g/mol
Exact Mass741.98
IUPAC Name2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccc(Cl)c2Cl)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1
InChIInChI=1S/C29H19Cl2F3N4O6S3/c30-18-6-2-5-17(22(18)31)20-21-23(26(41)38(25(21)40)15-4-1-3-13(11-15)29(32,33)34)45-27-24(20)46-28(42)37(27)12-19(39)36-14-7-9-16(10-8-14)47(35,43)44/h1-11,20-21,23H,12H2,(H,36,39)(H2,35,43,44)/t20-,21?,23?/m1/s1
InChIKeyAOQPYPQCIKEUPE-HVIUMASTSA-N
XLogP5.32
TPSA148.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.59
LogP ≤ 55.32
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'}

Analyze 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-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

(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide
CID 59884412
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide
CID 73460213
2-[8-(4-chlorophenyl)-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-[3-(trifluoromethyl)phenyl]acetamide
CID 16558123
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
2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16558278
2-[8,11-bis(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16558283
2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16558284
2-[11-(4-chlorophenyl)-8-(4-fluorophenyl)-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 16558300
2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 16558441
N-(4-chlorophenyl)-2-[5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16558444
N-(4-chlorophenyl)-2-[8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16558449
N-(4-chlorophenyl)-2-[8-(4-fluorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16558450

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-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-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (CID 16635286) is 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-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-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-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-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccc(Cl)c2Cl)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1.
What is the InChIKey of 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is AOQPYPQCIKEUPE-HVIUMASTSA-N. The full InChI is InChI=1S/C29H19Cl2F3N4O6S3/c30-18-6-2-5-17(22(18)31)20-21-23(26(41)38(25(21)40)15-4-1-3-13(11-15)29(32,33)34)45-27-24(20)46-28(42)37(27)12-19(39)36-14-7-9-16(10-8-14)47(35,43)44/h1-11,20-21,23H,12H2,(H,36,39)(H2,35,43,44)/t20-,21?,23?/m1/s1.
What are the key properties of 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide?
2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-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 743.59 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-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 16635286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).