ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate

C22H17BrN6O5S — CID 90645422

IUPACethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate
SMILESCCOC(=O)n1c(=O)nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn21
InChIInChI=1S/C22H17BrN6O5S/c1-2-34-22(31)29-21(30)26-20-18-17(13-3-5-14(23)6-4-13)11-27(19(18)25-12-28(20)29)15-7-9-16(10-8-15)35(24,32)33/h3-12H,2H2,1H3,(H2,24,32,33)
InChIKeyWGWHUBDOVKDBSM-UHFFFAOYSA-N
MW557.39 g/mol
LogP2.92
Rot. Bonds4

About ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate

ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate (PubChem CID 90645422) has the molecular formula C22H17BrN6O5S and a molecular weight of 557.39 g/mol. Its IUPAC name is ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate.

Molecular Properties

Compound Nameethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate
PubChem CID90645422
Molecular FormulaC22H17BrN6O5S
Molecular Weight557.39 g/mol
Exact Mass556.02
IUPAC Nameethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate
SMILESCCOC(=O)n1c(=O)nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn21
InChIInChI=1S/C22H17BrN6O5S/c1-2-34-22(31)29-21(30)26-20-18-17(13-3-5-14(23)6-4-13)11-27(19(18)25-12-28(20)29)15-7-9-16(10-8-15)35(24,32)33/h3-12H,2H2,1H3,(H2,24,32,33)
InChIKeyWGWHUBDOVKDBSM-UHFFFAOYSA-N
XLogP2.92
TPSA143.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate with MolForge

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Related Compounds

4-[3-(4-Bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
CID 90645424
4-[3-(4-Bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
CID 90645425
Ethyl 3-(4-bromophenyl)-13-imino-5-(4-sulfamoylphenyl)-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaene-12-carboxylate
CID 136607461
ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
CID 90645416
4-[3-Amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645417
4-[3-(4-Bromophenyl)-11,13-dimethyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide
CID 90645426
4-[3-(4-Bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide
CID 90645432
4-[5-(4-bromophenyl)-2-methyl-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 118716510
ethyl N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
CID 172026553

Frequently Asked Questions

What is the IUPAC name of ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate?
The IUPAC name of ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate (CID 90645422) is ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate.
What is the SMILES notation for ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate?
The canonical SMILES for ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate is CCOC(=O)n1c(=O)nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn21.
What is the InChIKey of ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate?
The InChIKey is WGWHUBDOVKDBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6O5S/c1-2-34-22(31)29-21(30)26-20-18-17(13-3-5-14(23)6-4-13)11-27(19(18)25-12-28(20)29)15-7-9-16(10-8-15)35(24,32)33/h3-12H,2H2,1H3,(H2,24,32,33).
What are the key properties of ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate?
ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate has a molecular weight of 557.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate is sourced from PubChem (CID 90645422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).