[2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

C22H19N3O7S — CID 6872802

IUPAC[2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19N3O7S/c1-2-31-21-13-16(11-12-20(21)32-33(29,30)19-9-4-3-5-10-19)15-23-24-22(26)17-7-6-8-18(14-17)25(27)28/h3-15H,2H2,1H3,(H,24,26)/b23-15+
InChIKeyNGFWSSLLFGYAJC-HZHRSRAPSA-N
MW469.48 g/mol
LogP3.53
Rot. Bonds9

About [2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

[2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 6872802) has the molecular formula C22H19N3O7S and a molecular weight of 469.48 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID6872802
Molecular FormulaC22H19N3O7S
Molecular Weight469.48 g/mol
Exact Mass469.09
IUPAC Name[2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19N3O7S/c1-2-31-21-13-16(11-12-20(21)32-33(29,30)19-9-4-3-5-10-19)15-23-24-22(26)17-7-6-8-18(14-17)25(27)28/h3-15H,2H2,1H3,(H,24,26)/b23-15+
InChIKeyNGFWSSLLFGYAJC-HZHRSRAPSA-N
XLogP3.53
TPSA137.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.53
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-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 6872802) is [2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is NGFWSSLLFGYAJC-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H19N3O7S/c1-2-31-21-13-16(11-12-20(21)32-33(29,30)19-9-4-3-5-10-19)15-23-24-22(26)17-7-6-8-18(14-17)25(27)28/h3-15H,2H2,1H3,(H,24,26)/b23-15+.
What are the key properties of [2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 469.48 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 6872802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).