[3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate

C20H16N4O3S — CID 94844790

IUPAC[3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1cccc(/C=N\Nc2nc3ccccc3[nH]2)c1)c1ccccc1
InChIInChI=1S/C20H16N4O3S/c25-28(26,17-9-2-1-3-10-17)27-16-8-6-7-15(13-16)14-21-24-20-22-18-11-4-5-12-19(18)23-20/h1-14H,(H2,22,23,24)/b21-14-
InChIKeyRUCPAHYQHRBBCM-STZFKDTASA-N
MW392.44 g/mol
LogP3.78
Rot. Bonds6

About [3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate

[3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate (PubChem CID 94844790) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is [3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate
PubChem CID94844790
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name[3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1cccc(/C=N\Nc2nc3ccccc3[nH]2)c1)c1ccccc1
InChIInChI=1S/C20H16N4O3S/c25-28(26,17-9-2-1-3-10-17)27-16-8-6-7-15(13-16)14-21-24-20-22-18-11-4-5-12-19(18)23-20/h1-14H,(H2,22,23,24)/b21-14-
InChIKeyRUCPAHYQHRBBCM-STZFKDTASA-N
XLogP3.78
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-phenoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 4151139
[3-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 94844754
[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 94844792
N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride
CID 163325616
[3-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 124850551
N-(pyridin-3-ylmethylideneamino)-1H-benzimidazol-2-amine
CID 2852455
N-[(E)-(4-methylphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 14088787
N-[(Z)-quinolin-6-ylmethylideneamino]-1H-benzimidazol-2-amine
CID 6036074
CID 57351349
CID 57351349
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031272
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6266969
4-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 136806309

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate?
The IUPAC name of [3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate (CID 94844790) is [3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate is O=S(=O)(Oc1cccc(/C=N\Nc2nc3ccccc3[nH]2)c1)c1ccccc1.
What is the InChIKey of [3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate?
The InChIKey is RUCPAHYQHRBBCM-STZFKDTASA-N. The full InChI is InChI=1S/C20H16N4O3S/c25-28(26,17-9-2-1-3-10-17)27-16-8-6-7-15(13-16)14-21-24-20-22-18-11-4-5-12-19(18)23-20/h1-14H,(H2,22,23,24)/b21-14-.
What are the key properties of [3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate?
[3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 392.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 94844790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).