[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate

C21H17N3O6S — CID 3127361

IUPAC[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NN=Cc1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17N3O6S/c25-21(14-16-10-12-18(13-11-16)24(26)27)23-22-15-17-6-4-5-9-20(17)30-31(28,29)19-7-2-1-3-8-19/h1-13,15H,14H2,(H,23,25)
InChIKeyALWYXWYQSISEPP-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.06
Rot. Bonds8

About [2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate

[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 3127361) has the molecular formula C21H17N3O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is [2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID3127361
Molecular FormulaC21H17N3O6S
Molecular Weight439.45 g/mol
Exact Mass439.08
IUPAC Name[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NN=Cc1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17N3O6S/c25-21(14-16-10-12-18(13-11-16)24(26)27)23-22-15-17-6-4-5-9-20(17)30-31(28,29)19-7-2-1-3-8-19/h1-13,15H,14H2,(H,23,25)
InChIKeyALWYXWYQSISEPP-UHFFFAOYSA-N
XLogP3.06
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.06
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

[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267655
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
2-(4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 71950825
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988
2-(2-nitrophenyl)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3403586
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
CID 73234068
[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233933
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
[2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233918

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 3127361) is [2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate is O=C(Cc1ccc([N+](=O)[O-])cc1)NN=Cc1ccccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is ALWYXWYQSISEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S/c25-21(14-16-10-12-18(13-11-16)24(26)27)23-22-15-17-6-4-5-9-20(17)30-31(28,29)19-7-2-1-3-8-19/h1-13,15H,14H2,(H,23,25).
What are the key properties of [2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 439.45 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 3127361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).