[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate

C12H10N4O5S — CID 5348291

IUPAC[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate
SMILESN/C(=N\OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIInChI=1S/C12H10N4O5S/c13-12(9-5-7-14-8-6-9)15-21-22(19,20)11-3-1-10(2-4-11)16(17)18/h1-8H,(H2,13,15)
InChIKeyACPPMIIJWUHOOW-UHFFFAOYSA-N
MW322.30 g/mol
LogP1.02
Rot. Bonds5

About [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate

[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate (PubChem CID 5348291) has the molecular formula C12H10N4O5S and a molecular weight of 322.30 g/mol. Its IUPAC name is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate
PubChem CID5348291
Molecular FormulaC12H10N4O5S
Molecular Weight322.30 g/mol
Exact Mass322.04
IUPAC Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate
SMILESN/C(=N\OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIInChI=1S/C12H10N4O5S/c13-12(9-5-7-14-8-6-9)15-21-22(19,20)11-3-1-10(2-4-11)16(17)18/h1-8H,(H2,13,15)
InChIKeyACPPMIIJWUHOOW-UHFFFAOYSA-N
XLogP1.02
TPSA137.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate
CID 2944731
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
4-nitropyridine;hydrate
CID 132647818
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
benzenesulfonyl 4-nitrobenzoate
CID 11197556
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate
CID 92851301
ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
CID 123446378
(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
CID 143782426
N-[4-(4-nitrophenyl)sulfonylphenyl]pyridin-4-amine
CID 137376791
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate?
The IUPAC name of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate (CID 5348291) is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate.
What is the SMILES notation for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate?
The canonical SMILES for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate is N/C(=N\OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1.
What is the InChIKey of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate?
The InChIKey is ACPPMIIJWUHOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5S/c13-12(9-5-7-14-8-6-9)15-21-22(19,20)11-3-1-10(2-4-11)16(17)18/h1-8H,(H2,13,15).
What are the key properties of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate?
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate has a molecular weight of 322.30 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 4-nitrobenzenesulfonate is sourced from PubChem (CID 5348291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).