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

C30H25BrN4O8S3 — CID 78580491

IUPAC2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide
SMILESCCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C30H25BrN4O8S3/c1-2-42-21-13-15(3-12-20(21)43-14-22(36)33-17-6-10-19(11-7-17)46(32,40)41)23-24-26(44-27-25(23)45-30(39)34-27)29(38)35(28(24)37)18-8-4-16(31)5-9-18/h3-13,23-24,26H,2,14H2,1H3,(H,33,36)(H,34,39)(H2,32,40,41)/t23-,24?,26?/m1/s1
InChIKeyLMELQCHYMQFBRZ-LPXOAACNSA-N
MW745.65 g/mol
LogP4.06
Rot. Bonds9

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

2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 78580491) has the molecular formula C30H25BrN4O8S3 and a molecular weight of 745.65 g/mol. Its IUPAC name is 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide
PubChem CID78580491
Molecular FormulaC30H25BrN4O8S3
Molecular Weight745.65 g/mol
Exact Mass744.00
IUPAC Name2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide
SMILESCCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C30H25BrN4O8S3/c1-2-42-21-13-15(3-12-20(21)43-14-22(36)33-17-6-10-19(11-7-17)46(32,40)41)23-24-26(44-27-25(23)45-30(39)34-27)29(38)35(28(24)37)18-8-4-16(31)5-9-18/h3-13,23-24,26H,2,14H2,1H3,(H,33,36)(H,34,39)(H2,32,40,41)/t23-,24?,26?/m1/s1
InChIKeyLMELQCHYMQFBRZ-LPXOAACNSA-N
XLogP4.06
TPSA177.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.65
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 43851936
ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19254370
2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 43851950
2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 78581575
2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 43851933
ethyl 4-[(1R,8R,9R)-8-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19254366
2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide
CID 19254249
2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 43852076
2-[2-ethoxy-4-[(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-phenylacetamide
CID 19255120
2-[2-ethoxy-4-[(8S)-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-phenylacetamide
CID 78579884
2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 78579826
2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 78580431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide (CID 78580491) is 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is LMELQCHYMQFBRZ-LPXOAACNSA-N. The full InChI is InChI=1S/C30H25BrN4O8S3/c1-2-42-21-13-15(3-12-20(21)43-14-22(36)33-17-6-10-19(11-7-17)46(32,40)41)23-24-26(44-27-25(23)45-30(39)34-27)29(38)35(28(24)37)18-8-4-16(31)5-9-18/h3-13,23-24,26H,2,14H2,1H3,(H,33,36)(H,34,39)(H2,32,40,41)/t23-,24?,26?/m1/s1.
What are the key properties of 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide?
2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 745.65 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 78580491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).