N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide

C37H34N14O4S3 — CID 134822614

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(-n3cc(CSc4nc5ccccc5n4Cc4cn(-c5ccc(S(=O)(=O)Nc6nc(C)cc(C)n6)cc5)nn4)nn3)cc2)n1
InChIInChI=1S/C37H34N14O4S3/c1-23-17-24(2)39-35(38-23)45-57(52,53)31-13-9-29(10-14-31)50-20-27(43-47-50)19-49-34-8-6-5-7-33(34)42-37(49)56-22-28-21-51(48-44-28)30-11-15-32(16-12-30)58(54,55)46-36-40-25(3)18-26(4)41-36/h5-18,20-21H,19,22H2,1-4H3,(H,38,39,45)(H,40,41,46)
InChIKeyUPRVNLJYSRVOTM-UHFFFAOYSA-N
MW834.97 g/mol
LogP4.95
Rot. Bonds13

About N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide (PubChem CID 134822614) has the molecular formula C37H34N14O4S3 and a molecular weight of 834.97 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
PubChem CID134822614
Molecular FormulaC37H34N14O4S3
Molecular Weight834.97 g/mol
Exact Mass834.20
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(-n3cc(CSc4nc5ccccc5n4Cc4cn(-c5ccc(S(=O)(=O)Nc6nc(C)cc(C)n6)cc5)nn4)nn3)cc2)n1
InChIInChI=1S/C37H34N14O4S3/c1-23-17-24(2)39-35(38-23)45-57(52,53)31-13-9-29(10-14-31)50-20-27(43-47-50)19-49-34-8-6-5-7-33(34)42-37(49)56-22-28-21-51(48-44-28)30-11-15-32(16-12-30)58(54,55)46-36-40-25(3)18-26(4)41-36/h5-18,20-21H,19,22H2,1-4H3,(H,38,39,45)(H,40,41,46)
InChIKeyUPRVNLJYSRVOTM-UHFFFAOYSA-N
XLogP4.95
TPSA223.14 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.97
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide 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 N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide (CID 134822614) is N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3cc(CSc4nc5ccccc5n4Cc4cn(-c5ccc(S(=O)(=O)Nc6nc(C)cc(C)n6)cc5)nn4)nn3)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is UPRVNLJYSRVOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N14O4S3/c1-23-17-24(2)39-35(38-23)45-57(52,53)31-13-9-29(10-14-31)50-20-27(43-47-50)19-49-34-8-6-5-7-33(34)42-37(49)56-22-28-21-51(48-44-28)30-11-15-32(16-12-30)58(54,55)46-36-40-25(3)18-26(4)41-36/h5-18,20-21H,19,22H2,1-4H3,(H,38,39,45)(H,40,41,46).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 834.97 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-[4-[[2-[[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 134822614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).