N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide

C33H26N14O4S3 — CID 134822608

IUPACN-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(-n2cc(CSc3nc4ccccc4n3Cc3cn(-c4ccc(S(=O)(=O)Nc5ncccn5)cc4)nn3)nn2)cc1
InChIInChI=1S/C33H26N14O4S3/c48-53(49,41-31-34-15-3-16-35-31)27-11-7-25(8-12-27)46-20-23(39-43-46)19-45-30-6-2-1-5-29(30)38-33(45)52-22-24-21-47(44-40-24)26-9-13-28(14-10-26)54(50,51)42-32-36-17-4-18-37-32/h1-18,20-21H,19,22H2,(H,34,35,41)(H,36,37,42)
InChIKeyHBMIKQNEFUHRMD-UHFFFAOYSA-N
MW778.87 g/mol
LogP3.72
Rot. Bonds13

About N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide

N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide (PubChem CID 134822608) has the molecular formula C33H26N14O4S3 and a molecular weight of 778.87 g/mol. Its IUPAC name is N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
PubChem CID134822608
Molecular FormulaC33H26N14O4S3
Molecular Weight778.87 g/mol
Exact Mass778.14
IUPAC NameN-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(-n2cc(CSc3nc4ccccc4n3Cc3cn(-c4ccc(S(=O)(=O)Nc5ncccn5)cc4)nn3)nn2)cc1
InChIInChI=1S/C33H26N14O4S3/c48-53(49,41-31-34-15-3-16-35-31)27-11-7-25(8-12-27)46-20-23(39-43-46)19-45-30-6-2-1-5-29(30)38-33(45)52-22-24-21-47(44-40-24)26-9-13-28(14-10-26)54(50,51)42-32-36-17-4-18-37-32/h1-18,20-21H,19,22H2,(H,34,35,41)(H,36,37,42)
InChIKeyHBMIKQNEFUHRMD-UHFFFAOYSA-N
XLogP3.72
TPSA223.14 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.87
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide (CID 134822608) is N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide is O=S(=O)(Nc1ncccn1)c1ccc(-n2cc(CSc3nc4ccccc4n3Cc3cn(-c4ccc(S(=O)(=O)Nc5ncccn5)cc4)nn3)nn2)cc1.
What is the InChIKey of N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is HBMIKQNEFUHRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N14O4S3/c48-53(49,41-31-34-15-3-16-35-31)27-11-7-25(8-12-27)46-20-23(39-43-46)19-45-30-6-2-1-5-29(30)38-33(45)52-22-24-21-47(44-40-24)26-9-13-28(14-10-26)54(50,51)42-32-36-17-4-18-37-32/h1-18,20-21H,19,22H2,(H,34,35,41)(H,36,37,42).
What are the key properties of N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 778.87 g/mol, XLogP of 3.72, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-2-yl-4-[4-[[2-[[1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 134822608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).