[2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C22H19N3O7S — CID 6872631

IUPAC[2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H19N3O7S/c1-15-9-11-19(12-10-15)33(29,30)32-21-17(6-4-8-20(21)31-2)14-23-24-22(26)16-5-3-7-18(13-16)25(27)28/h3-14H,1-2H3,(H,24,26)/b23-14+
InChIKeyPSMJDXRGOWZDJE-OEAKJJBVSA-N
MW469.48 g/mol
LogP3.44
Rot. Bonds8

About [2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6872631) has the molecular formula C22H19N3O7S and a molecular weight of 469.48 g/mol. Its IUPAC name is [2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6872631
Molecular FormulaC22H19N3O7S
Molecular Weight469.48 g/mol
Exact Mass469.09
IUPAC Name[2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H19N3O7S/c1-15-9-11-19(12-10-15)33(29,30)32-21-17(6-4-8-20(21)31-2)14-23-24-22(26)16-5-3-7-18(13-16)25(27)28/h3-14H,1-2H3,(H,24,26)/b23-14+
InChIKeyPSMJDXRGOWZDJE-OEAKJJBVSA-N
XLogP3.44
TPSA137.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.44
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-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 6872631) is [2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is COc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is PSMJDXRGOWZDJE-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H19N3O7S/c1-15-9-11-19(12-10-15)33(29,30)32-21-17(6-4-8-20(21)31-2)14-23-24-22(26)16-5-3-7-18(13-16)25(27)28/h3-14H,1-2H3,(H,24,26)/b23-14+.
What are the key properties of [2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 469.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6872631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).