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

C29H20ClF3N4O7S3 — CID 78579764

IUPAC2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
InChIInChI=1S/C29H20ClF3N4O7S3/c30-14-4-9-19(44-12-20(38)35-15-5-7-17(8-6-15)47(34,42)43)18(11-14)21-22-24(45-25-23(21)46-28(41)36-25)27(40)37(26(22)39)16-3-1-2-13(10-16)29(31,32)33/h1-11,21-22,24H,12H2,(H,35,38)(H,36,41)(H2,34,42,43)/t21-,22?,24?/m1/s1
InChIKeyIZBLNSXNQWPKMD-ZLHNRXBCSA-N
MW725.15 g/mol
LogP4.57
Rot. Bonds7

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

2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 78579764) has the molecular formula C29H20ClF3N4O7S3 and a molecular weight of 725.15 g/mol. Its IUPAC name is 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
PubChem CID78579764
Molecular FormulaC29H20ClF3N4O7S3
Molecular Weight725.15 g/mol
Exact Mass724.01
IUPAC Name2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
InChIInChI=1S/C29H20ClF3N4O7S3/c30-14-4-9-19(44-12-20(38)35-15-5-7-17(8-6-15)47(34,42)43)18(11-14)21-22-24(45-25-23(21)46-28(41)36-25)27(40)37(26(22)39)16-3-1-2-13(10-16)29(31,32)33/h1-11,21-22,24H,12H2,(H,35,38)(H,36,41)(H2,34,42,43)/t21-,22?,24?/m1/s1
InChIKeyIZBLNSXNQWPKMD-ZLHNRXBCSA-N
XLogP4.57
TPSA168.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.15
LogP ≤ 54.57
H-Bond Donors ≤ 53
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-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide with MolForge

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Related Compounds

2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 78579850
2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19254654
2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 43852998
ethyl 4-[[2-[4-chloro-2-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
CID 43852493
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78579849
2-[4-chloro-2-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43852996
N-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852422
2-[2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43851988
2-[4-chloro-2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19254026
2-[4-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 19254904
2-[4-chloro-2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 19255159
2-[4-chloro-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]-N-phenylacetamide
CID 78580593

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (CID 78579764) is 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1.
What is the InChIKey of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is IZBLNSXNQWPKMD-ZLHNRXBCSA-N. The full InChI is InChI=1S/C29H20ClF3N4O7S3/c30-14-4-9-19(44-12-20(38)35-15-5-7-17(8-6-15)47(34,42)43)18(11-14)21-22-24(45-25-23(21)46-28(41)36-25)27(40)37(26(22)39)16-3-1-2-13(10-16)29(31,32)33/h1-11,21-22,24H,12H2,(H,35,38)(H,36,41)(H2,34,42,43)/t21-,22?,24?/m1/s1.
What are the key properties of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 725.15 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 78579764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).