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

C22H17BrN6O4S — CID 90645419

IUPACethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIInChI=1S/C22H17BrN6O4S/c1-2-33-22(30)19-26-21-18-17(13-3-5-14(23)6-4-13)11-28(20(18)25-12-29(21)27-19)15-7-9-16(10-8-15)34(24,31)32/h3-12H,2H2,1H3,(H2,24,31,32)
InChIKeyPOBVBOGGRZPTNV-UHFFFAOYSA-N
MW541.39 g/mol
LogP3.32
Rot. Bonds5

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

ethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate (PubChem CID 90645419) has the molecular formula C22H17BrN6O4S and a molecular weight of 541.39 g/mol. Its IUPAC name is ethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate
PubChem CID90645419
Molecular FormulaC22H17BrN6O4S
Molecular Weight541.39 g/mol
Exact Mass540.02
IUPAC Nameethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIInChI=1S/C22H17BrN6O4S/c1-2-33-22(30)19-26-21-18-17(13-3-5-14(23)6-4-13)11-28(20(18)25-12-29(21)27-19)15-7-9-16(10-8-15)34(24,31)32/h3-12H,2H2,1H3,(H2,24,31,32)
InChIKeyPOBVBOGGRZPTNV-UHFFFAOYSA-N
XLogP3.32
TPSA134.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[4-Amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
CID 90645418
Ethyl 2-[12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]acetate
CID 90645420
4-[12-(4-Bromophenyl)-4-(2-oxopropyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
CID 90645421
4-[12-(4-Bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
CID 90645423
N-[4-(4-methyl-12-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)phenyl]sulfonylacetamide
CID 44456708
Ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 71539940
Methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate
CID 10369270
1h-Pyrrolo[2,3-b]pyridine,5-bromo-3-[1-[2-(4-morpholinyl)ethyl]-1h-pyrazol-4-yl]-1-(phenylsulfonyl)-
CID 59128710
Ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]butanoate
CID 152658424
Ethyl 2-[12-[4-(dimethylsulfamoyl)phenyl]-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]acetate
CID 25212976
4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide
CID 25213460

Frequently Asked Questions

What is the IUPAC name of ethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate?
The IUPAC name of ethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate (CID 90645419) is ethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate?
The canonical SMILES for ethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate is CCOC(=O)c1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1.
What is the InChIKey of ethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate?
The InChIKey is POBVBOGGRZPTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6O4S/c1-2-33-22(30)19-26-21-18-17(13-3-5-14(23)6-4-13)11-28(20(18)25-12-29(21)27-19)15-7-9-16(10-8-15)34(24,31)32/h3-12H,2H2,1H3,(H2,24,31,32).
What are the key properties of ethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate?
ethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate has a molecular weight of 541.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-(4-bromophenyl)-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-4-carboxylate is sourced from PubChem (CID 90645419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).