[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate

C24H17N3O6S — CID 3790512

IUPAC[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESO=C(NN=Cc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIInChI=1S/C24H17N3O6S/c28-24(22-10-5-8-17-6-1-3-9-21(17)22)26-25-16-18-7-2-4-11-23(18)33-34(31,32)20-14-12-19(13-15-20)27(29)30/h1-16H,(H,26,28)
InChIKeyYAIIEHLXFUBSAI-UHFFFAOYSA-N
MW475.48 g/mol
LogP4.28
Rot. Bonds7

About [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate

[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 3790512) has the molecular formula C24H17N3O6S and a molecular weight of 475.48 g/mol. Its IUPAC name is [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID3790512
Molecular FormulaC24H17N3O6S
Molecular Weight475.48 g/mol
Exact Mass475.08
IUPAC Name[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESO=C(NN=Cc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIInChI=1S/C24H17N3O6S/c28-24(22-10-5-8-17-6-1-3-9-21(17)22)26-25-16-18-7-2-4-11-23(18)33-34(31,32)20-14-12-19(13-15-20)27(29)30/h1-16H,(H,26,28)
InChIKeyYAIIEHLXFUBSAI-UHFFFAOYSA-N
XLogP4.28
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate (CID 3790512) is [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate is O=C(NN=Cc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12.
What is the InChIKey of [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is YAIIEHLXFUBSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O6S/c28-24(22-10-5-8-17-6-1-3-9-21(17)22)26-25-16-18-7-2-4-11-23(18)33-34(31,32)20-14-12-19(13-15-20)27(29)30/h1-16H,(H,26,28).
What are the key properties of [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 475.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 3790512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).