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

C35H28N12O4S3 — CID 134822609

IUPACN-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccccn1)c1ccc(-n2cc(CSc3nc4ccccc4n3Cc3cn(-c4ccc(S(=O)(=O)Nc5ccccn5)cc4)nn3)nn2)cc1
InChIInChI=1S/C35H28N12O4S3/c48-53(49,41-33-9-3-5-19-36-33)29-15-11-27(12-16-29)46-22-25(39-43-46)21-45-32-8-2-1-7-31(32)38-35(45)52-24-26-23-47(44-40-26)28-13-17-30(18-14-28)54(50,51)42-34-10-4-6-20-37-34/h1-20,22-23H,21,24H2,(H,36,41)(H,37,42)
InChIKeyLEAUDBKQHHVGBI-UHFFFAOYSA-N
MW776.89 g/mol
LogP4.93
Rot. Bonds13

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

N-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide (PubChem CID 134822609) has the molecular formula C35H28N12O4S3 and a molecular weight of 776.89 g/mol. Its IUPAC name is N-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
PubChem CID134822609
Molecular FormulaC35H28N12O4S3
Molecular Weight776.89 g/mol
Exact Mass776.15
IUPAC NameN-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccccn1)c1ccc(-n2cc(CSc3nc4ccccc4n3Cc3cn(-c4ccc(S(=O)(=O)Nc5ccccn5)cc4)nn3)nn2)cc1
InChIInChI=1S/C35H28N12O4S3/c48-53(49,41-33-9-3-5-19-36-33)29-15-11-27(12-16-29)46-22-25(39-43-46)21-45-32-8-2-1-7-31(32)38-35(45)52-24-26-23-47(44-40-26)28-13-17-30(18-14-28)54(50,51)42-34-10-4-6-20-37-34/h1-20,22-23H,21,24H2,(H,36,41)(H,37,42)
InChIKeyLEAUDBKQHHVGBI-UHFFFAOYSA-N
XLogP4.93
TPSA197.36 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.89
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Related Compounds

5-N-(6-amino-3-pyridinyl)-3-cyclohexyl-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[4,5-b]pyridine-5,7-diamine
CID 172438905
5-N-(5-amino-2-pyridinyl)-3-cyclohexyl-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[4,5-b]pyridine-5,7-diamine
CID 172467567
1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide
CID 4882947
5-[(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole
CID 169128322
5-[3-Fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonyl-1-methylbenzotriazole
CID 169772638
4-(4-(((1h-benzo[d]imidazol-2-yl)thio)methyl)-1h-1,2,3-triazol-1-yl)-N-(diaminomethylene)benzenesulfonamide
CID 134822442
4-(4-((1h-benzo[d]imidazol-2-ylthio)methyl)-1h-1,2,3-triazol-1-yl)-N-(thiazol-2-yl)benzenesulfonamide
CID 134822481
4-(4-((1h-benzo[d]imidazol-2-ylthio)methyl)-1h-1,2,3-triazol-1-yl)-N-(pyrimidin-2-yl)benzenesulfonamide
CID 134822493
4-(4-(((1h-benzo[d]imidazol-2-yl)thio)methyl)-1h-1,2,3-triazol-1-yl)-N-(pyridin-2-yl)benzenesulfonamide
CID 134822494
4-(4-((1h-benzo[d]imidazol-2-ylthio)methyl)-1h-1,2,3-triazol-1-yl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 134822516
N-(diaminomethylene)-4-(4-(((1-((1-(4-(N-(diaminomethylene)sulfamoyl)phenyl)-1h-1,2,3-triazol-4-yl)methyl)-1h-benzo[d]imidazol-2-yl)thio)methyl)-1h-1,2,3-triazol-1-yl)benzenesulfonamide
CID 134822599
N-(thiazol-2-yl)-4-(4-((1-((1-(4-(N-thiazol-2-ylsulfamoyl)phenyl)-1h-1,2,3-triazol-4-yl)methyl)-1h-benzo[d]imidazol-2-ylthio)methyl)-1h-1,2,3-triazol-1-yl)benzenesulfonamide
CID 134822605

Frequently Asked Questions

What is the IUPAC name of N-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of N-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide (CID 134822609) is N-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide is O=S(=O)(Nc1ccccn1)c1ccc(-n2cc(CSc3nc4ccccc4n3Cc3cn(-c4ccc(S(=O)(=O)Nc5ccccn5)cc4)nn3)nn2)cc1.
What is the InChIKey of N-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
The InChIKey is LEAUDBKQHHVGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N12O4S3/c48-53(49,41-33-9-3-5-19-36-33)29-15-11-27(12-16-29)46-22-25(39-43-46)21-45-32-8-2-1-7-31(32)38-35(45)52-24-26-23-47(44-40-26)28-13-17-30(18-14-28)54(50,51)42-34-10-4-6-20-37-34/h1-20,22-23H,21,24H2,(H,36,41)(H,37,42).
What are the key properties of N-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?
N-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 776.89 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-2-yl-4-[4-[[2-[[1-[4-(pyridin-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 134822609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).