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

C26H26N6O4S — CID 25212976

IUPACethyl 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
SMILESCCOC(=O)Cc1nc2c3c(-c4ccc(S(=O)(=O)N(C)C)cc4)cn(-c4ccc(C)cc4)c3ncn2n1
InChIInChI=1S/C26H26N6O4S/c1-5-36-23(33)14-22-28-26-24-21(18-8-12-20(13-9-18)37(34,35)30(3)4)15-31(19-10-6-17(2)7-11-19)25(24)27-16-32(26)29-22/h6-13,15-16H,5,14H2,1-4H3
InChIKeyZDTBKNIFAPJZKB-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.40
Rot. Bonds7

About 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

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 (PubChem CID 25212976) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID25212976
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Nameethyl 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
SMILESCCOC(=O)Cc1nc2c3c(-c4ccc(S(=O)(=O)N(C)C)cc4)cn(-c4ccc(C)cc4)c3ncn2n1
InChIInChI=1S/C26H26N6O4S/c1-5-36-23(33)14-22-28-26-24-21(18-8-12-20(13-9-18)37(34,35)30(3)4)15-31(19-10-6-17(2)7-11-19)25(24)27-16-32(26)29-22/h6-13,15-16H,5,14H2,1-4H3
InChIKeyZDTBKNIFAPJZKB-UHFFFAOYSA-N
XLogP3.40
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1nc2c3c(-c4ccc(S(=O)(=O)N(C)C)cc4)cn(-c4ccc(C)cc4)c3ncn2n1.
What is the InChIKey of 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?
The InChIKey is ZDTBKNIFAPJZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S/c1-5-36-23(33)14-22-28-26-24-21(18-8-12-20(13-9-18)37(34,35)30(3)4)15-31(19-10-6-17(2)7-11-19)25(24)27-16-32(26)29-22/h6-13,15-16H,5,14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 518.60 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25212976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).