[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate

C25H19N3O6S — CID 3589880

IUPAC[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate
SMILESCc1ccc(C(=O)NN=Cc2c(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc23)cc1
InChIInChI=1S/C25H19N3O6S/c1-17-9-11-19(12-10-17)25(29)27-26-16-23-22-8-3-2-5-18(22)13-14-24(23)34-35(32,33)21-7-4-6-20(15-21)28(30)31/h2-16H,1H3,(H,27,29)
InChIKeyMHGIPPSTXYPHTH-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.59
Rot. Bonds7

About [1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate

[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate (PubChem CID 3589880) has the molecular formula C25H19N3O6S and a molecular weight of 489.51 g/mol. Its IUPAC name is [1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate
PubChem CID3589880
Molecular FormulaC25H19N3O6S
Molecular Weight489.51 g/mol
Exact Mass489.10
IUPAC Name[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate
SMILESCc1ccc(C(=O)NN=Cc2c(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc23)cc1
InChIInChI=1S/C25H19N3O6S/c1-17-9-11-19(12-10-17)25(29)27-26-16-23-22-8-3-2-5-18(22)13-14-24(23)34-35(32,33)21-7-4-6-20(15-21)28(30)31/h2-16H,1H3,(H,27,29)
InChIKeyMHGIPPSTXYPHTH-UHFFFAOYSA-N
XLogP4.59
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.59
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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Related Compounds

[1-[[(4-aminobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
CID 3258149
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
CID 6875938
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054435
[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 3335321
[1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate
CID 5138498
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-nitrobenzamide
CID 5168763
[1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 3824985
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126178658
N-[(E)-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-propoxybenzamide
CID 133169847
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327

Frequently Asked Questions

What is the IUPAC name of [1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate?
The IUPAC name of [1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate (CID 3589880) is [1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate?
The canonical SMILES for [1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate is Cc1ccc(C(=O)NN=Cc2c(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc23)cc1.
What is the InChIKey of [1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate?
The InChIKey is MHGIPPSTXYPHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O6S/c1-17-9-11-19(12-10-17)25(29)27-26-16-23-22-8-3-2-5-18(22)13-14-24(23)34-35(32,33)21-7-4-6-20(15-21)28(30)31/h2-16H,1H3,(H,27,29).
What are the key properties of [1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate?
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate has a molecular weight of 489.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 3589880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).