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

C24H20BrN7O4S — CID 136607461

IUPACethyl 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
SMILES[H]/N=C1\N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2NC=C1C(=O)OCC
InChIInChI=1S/C24H20BrN7O4S/c1-2-36-24(33)18-11-29-32-13-28-22-20(23(32)30-21(18)26)19(14-3-5-15(25)6-4-14)12-31(22)16-7-9-17(10-8-16)37(27,34)35/h3-13,26,29H,2H2,1H3,(H2,27,34,35)/b26-21-
InChIKeySQJFSRGPBWONSW-QLYXXIJNSA-N
MW582.44 g/mol
LogP3.22
Rot. Bonds5

About 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

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 (PubChem CID 136607461) has the molecular formula C24H20BrN7O4S and a molecular weight of 582.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID136607461
Molecular FormulaC24H20BrN7O4S
Molecular Weight582.44 g/mol
Exact Mass581.05
IUPAC Nameethyl 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
SMILES[H]/N=C1\N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2NC=C1C(=O)OCC
InChIInChI=1S/C24H20BrN7O4S/c1-2-36-24(33)18-11-29-32-13-28-22-20(23(32)30-21(18)26)19(14-3-5-15(25)6-4-14)12-31(22)16-7-9-17(10-8-16)37(27,34)35/h3-13,26,29H,2H2,1H3,(H2,27,34,35)/b26-21-
InChIKeySQJFSRGPBWONSW-QLYXXIJNSA-N
XLogP3.22
TPSA155.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.44
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 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
4-[3-(4-Bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide
CID 136607460
4-[3-Amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645417
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1\N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2NC=C1C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is SQJFSRGPBWONSW-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H20BrN7O4S/c1-2-36-24(33)18-11-29-32-13-28-22-20(23(32)30-21(18)26)19(14-3-5-15(25)6-4-14)12-31(22)16-7-9-17(10-8-16)37(27,34)35/h3-13,26,29H,2H2,1H3,(H2,27,34,35)/b26-21-.
What are the key properties of 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?
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 has a molecular weight of 582.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136607461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).