[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

C21H17N3O7S — CID 6872738

IUPAC[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17N3O7S/c1-30-19-11-10-15(12-20(19)31-32(28,29)18-8-3-2-4-9-18)14-22-23-21(25)16-6-5-7-17(13-16)24(26)27/h2-14H,1H3,(H,23,25)/b22-14+
InChIKeyBDPPMYZEYLKWLL-HYARGMPZSA-N
MW455.45 g/mol
LogP3.13
Rot. Bonds8

About [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 6872738) has the molecular formula C21H17N3O7S and a molecular weight of 455.45 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID6872738
Molecular FormulaC21H17N3O7S
Molecular Weight455.45 g/mol
Exact Mass455.08
IUPAC Name[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCOc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17N3O7S/c1-30-19-11-10-15(12-20(19)31-32(28,29)18-8-3-2-4-9-18)14-22-23-21(25)16-6-5-7-17(13-16)24(26)27/h2-14H,1H3,(H,23,25)/b22-14+
InChIKeyBDPPMYZEYLKWLL-HYARGMPZSA-N
XLogP3.13
TPSA137.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 6872738) is [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is BDPPMYZEYLKWLL-HYARGMPZSA-N. The full InChI is InChI=1S/C21H17N3O7S/c1-30-19-11-10-15(12-20(19)31-32(28,29)18-8-3-2-4-9-18)14-22-23-21(25)16-6-5-7-17(13-16)24(26)27/h2-14H,1H3,(H,23,25)/b22-14+.
What are the key properties of [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 455.45 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 6872738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).