2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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

C30H26ClN5O6S3 — CID 43847159

IUPAC2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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
SMILESCN(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
InChIInChI=1S/C30H26ClN5O6S3/c1-34(2)19-9-3-16(4-10-19)23-24-25(28(39)36(27(24)38)20-11-5-17(31)6-12-20)43-29-26(23)44-30(40)35(29)15-22(37)33-18-7-13-21(14-8-18)45(32,41)42/h3-14,23-25H,15H2,1-2H3,(H,33,37)(H2,32,41,42)
InChIKeyJIRNEWYPKSAGOS-UHFFFAOYSA-N
MW684.22 g/mol
LogP3.71
Rot. Bonds7

About 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 43847159) has the molecular formula C30H26ClN5O6S3 and a molecular weight of 684.22 g/mol. Its IUPAC name is 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 CID43847159
Molecular FormulaC30H26ClN5O6S3
Molecular Weight684.22 g/mol
Exact Mass683.07
IUPAC Name2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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
SMILESCN(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
InChIInChI=1S/C30H26ClN5O6S3/c1-34(2)19-9-3-16(4-10-19)23-24-25(28(39)36(27(24)38)20-11-5-17(31)6-12-20)43-29-26(23)44-30(40)35(29)15-22(37)33-18-7-13-21(14-8-18)45(32,41)42/h3-14,23-25H,15H2,1-2H3,(H,33,37)(H2,32,41,42)
InChIKeyJIRNEWYPKSAGOS-UHFFFAOYSA-N
XLogP3.71
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.22
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 with MolForge

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Related Compounds

2-[(1R,8R,9R)-11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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 19247581
2-[(8R)-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 43846071
2-[8-(4-bromophenyl)-11-(4-chlorophenyl)-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 43847155
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
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249666
N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635732
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19248316
ethyl 4-[(1S,8R,9S)-8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862468
2-[(8R)-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-(4-chlorophenyl)acetamide
CID 43846010
2-[11-(4-chlorophenyl)-8-(4-hydroxy-3-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 21227529
2-[(8S)-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-(4-methylphenyl)acetamide
CID 103596461
ethyl 4-[8-[4-(diethylamino)phenyl]-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847350

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 43847159) is 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 CN(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1.
What is the InChIKey of 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 JIRNEWYPKSAGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O6S3/c1-34(2)19-9-3-16(4-10-19)23-24-25(28(39)36(27(24)38)20-11-5-17(31)6-12-20)43-29-26(23)44-30(40)35(29)15-22(37)33-18-7-13-21(14-8-18)45(32,41)42/h3-14,23-25H,15H2,1-2H3,(H,33,37)(H2,32,41,42).
What are the key properties of 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 684.22 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-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 43847159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).