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

C30H26BrN5O6S3 — CID 19247581

IUPAC2-[(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
SMILESCN(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C30H26BrN5O6S3/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)/t23-,24-,25+/m0/s1
InChIKeyFTASWQVPOVOWHL-CCDWMCETSA-N
MW728.67 g/mol
LogP3.82
Rot. Bonds7

About 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

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 (PubChem CID 19247581) has the molecular formula C30H26BrN5O6S3 and a molecular weight of 728.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID19247581
Molecular FormulaC30H26BrN5O6S3
Molecular Weight728.67 g/mol
Exact Mass727.02
IUPAC Name2-[(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
SMILESCN(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C30H26BrN5O6S3/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)/t23-,24-,25+/m0/s1
InChIKeyFTASWQVPOVOWHL-CCDWMCETSA-N
XLogP3.82
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.67
LogP ≤ 53.82
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-[(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 with MolForge

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Related Compounds

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
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-[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-methoxyphenyl)acetamide
CID 43846990
ethyl 4-[[2-[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]acetyl]amino]benzoate
CID 43846962
2-[(8S)-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-naphthalen-2-ylacetamide
CID 16634787
2-[8-(4-bromophenyl)-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-methylphenyl)acetamide
CID 43846747
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
2-[(8R)-8-(4-tert-butylphenyl)-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 43845828
2-[8-(4-bromophenyl)-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 43847725
2-[(8S)-8-(3-bromophenyl)-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 16634469
2-[(8S)-8-(4-tert-butylphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16635797
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of 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?
The InChIKey is FTASWQVPOVOWHL-CCDWMCETSA-N. The full InChI is InChI=1S/C30H26BrN5O6S3/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)/t23-,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 728.67 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19247581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).