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

C23H19BrN6O4S — CID 90645420

IUPACethyl 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
SMILESCCOC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIInChI=1S/C23H19BrN6O4S/c1-2-34-20(31)11-19-27-23-21-18(14-3-5-15(24)6-4-14)12-29(22(21)26-13-30(23)28-19)16-7-9-17(10-8-16)35(25,32)33/h3-10,12-13H,2,11H2,1H3,(H2,25,32,33)
InChIKeyZAXZTYYRKHRFJB-UHFFFAOYSA-N
MW555.41 g/mol
LogP3.25
Rot. Bonds6

About 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

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 (PubChem CID 90645420) has the molecular formula C23H19BrN6O4S and a molecular weight of 555.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID90645420
Molecular FormulaC23H19BrN6O4S
Molecular Weight555.41 g/mol
Exact Mass554.04
IUPAC Nameethyl 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
SMILESCCOC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1
InChIInChI=1S/C23H19BrN6O4S/c1-2-34-20(31)11-19-27-23-21-18(14-3-5-15(24)6-4-14)12-29(22(21)26-13-30(23)28-19)16-7-9-17(10-8-16)35(25,32)33/h3-10,12-13H,2,11H2,1H3,(H2,25,32,33)
InChIKeyZAXZTYYRKHRFJB-UHFFFAOYSA-N
XLogP3.25
TPSA134.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

4-[5-(4-Bromophenyl)-2,7,9,11,12,20-hexazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(20),2,4(8),5,9,12,14,16,18-nonaen-7-yl]benzenesulfonamide
CID 90645429
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 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
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
4-(4,12-Diphenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
CID 44456680
4-[4-(Cyanomethyl)-12-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
CID 44456682
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
4-(12-Phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)benzenesulfonamide
CID 44456709
Ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 71539940
Ethyl 4-[4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 149607048
Ethyl 4-[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 151171728

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1nc2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3ncn2n1.
What is the InChIKey of 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?
The InChIKey is ZAXZTYYRKHRFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN6O4S/c1-2-34-20(31)11-19-27-23-21-18(14-3-5-15(24)6-4-14)12-29(22(21)26-13-30(23)28-19)16-7-9-17(10-8-16)35(25,32)33/h3-10,12-13H,2,11H2,1H3,(H2,25,32,33).
What are the key properties of 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?
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 has a molecular weight of 555.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90645420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).