2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine

C27H26N14O4S3 — CID 134822599

IUPAC2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(-n2cc(CSc3nc4ccccc4n3Cc3cn(-c4ccc(S(=O)(=O)N=C(N)N)cc4)nn3)nn2)cc1
InChIInChI=1S/C27H26N14O4S3/c28-25(29)35-47(42,43)21-9-5-19(6-10-21)40-14-17(33-37-40)13-39-24-4-2-1-3-23(24)32-27(39)46-16-18-15-41(38-34-18)20-7-11-22(12-8-20)48(44,45)36-26(30)31/h1-12,14-15H,13,16H2,(H4,28,29,35)(H4,30,31,36)
InChIKeyGQBLWCWSKOYAHH-UHFFFAOYSA-N
MW706.80 g/mol
LogP0.46
Rot. Bonds11

About 2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine

2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine (PubChem CID 134822599) has the molecular formula C27H26N14O4S3 and a molecular weight of 706.80 g/mol. Its IUPAC name is 2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine
PubChem CID134822599
Molecular FormulaC27H26N14O4S3
Molecular Weight706.80 g/mol
Exact Mass706.14
IUPAC Name2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(-n2cc(CSc3nc4ccccc4n3Cc3cn(-c4ccc(S(=O)(=O)N=C(N)N)cc4)nn3)nn2)cc1
InChIInChI=1S/C27H26N14O4S3/c28-25(29)35-47(42,43)21-9-5-19(6-10-21)40-14-17(33-37-40)13-39-24-4-2-1-3-23(24)32-27(39)46-16-18-15-41(38-34-18)20-7-11-22(12-8-20)48(44,45)36-26(30)31/h1-12,14-15H,13,16H2,(H4,28,29,35)(H4,30,31,36)
InChIKeyGQBLWCWSKOYAHH-UHFFFAOYSA-N
XLogP0.46
TPSA276.32 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(6-Aminopurin-9-yl)methyl]triazol-1-yl]benzenesulfonamide
CID 145958041
1-ethyl-N,N-dimethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide
CID 4882947
3-(4-Pyrazol-1-ylphenyl)sulfonyl-1,2-dihydroimidazo[1,2-a]benzimidazole
CID 20914759
4-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 89101874
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
1-Ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 16329390
1-Methyl-2-(1-phenyl-4-(phenylsulfonyl)-1h-pyrazol-3-yl)-1h-benzimidazole
CID 129834066
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine (CID 134822599) is 2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine is NC(N)=NS(=O)(=O)c1ccc(-n2cc(CSc3nc4ccccc4n3Cc3cn(-c4ccc(S(=O)(=O)N=C(N)N)cc4)nn3)nn2)cc1.
What is the InChIKey of 2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine?
The InChIKey is GQBLWCWSKOYAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N14O4S3/c28-25(29)35-47(42,43)21-9-5-19(6-10-21)40-14-17(33-37-40)13-39-24-4-2-1-3-23(24)32-27(39)46-16-18-15-41(38-34-18)20-7-11-22(12-8-20)48(44,45)36-26(30)31/h1-12,14-15H,13,16H2,(H4,28,29,35)(H4,30,31,36).
What are the key properties of 2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine?
2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine has a molecular weight of 706.80 g/mol, XLogP of 0.46, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[1-[[1-[4-(diaminomethylideneamino)sulfonylphenyl]triazol-4-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]triazol-1-yl]phenyl]sulfonylguanidine is sourced from PubChem (CID 134822599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).