(E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide

C12H11N3O7S — CID 118737453

IUPAC(E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide
SMILESO=C(/C=C/COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C12H11N3O7S/c16-10(13-17)7-4-8-21-11-12(15(18)22-14-11)23(19,20)9-5-2-1-3-6-9/h1-7,17H,8H2,(H,13,16)/b7-4+
InChIKeyOONQEODWFASAMP-QPJJXVBHSA-N
MW341.30 g/mol
LogP-0.42
Rot. Bonds6

About (E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide

(E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide (PubChem CID 118737453) has the molecular formula C12H11N3O7S and a molecular weight of 341.30 g/mol. Its IUPAC name is (E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide.

Molecular Properties

Compound Name(E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide
PubChem CID118737453
Molecular FormulaC12H11N3O7S
Molecular Weight341.30 g/mol
Exact Mass341.03
IUPAC Name(E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide
SMILESO=C(/C=C/COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C12H11N3O7S/c16-10(13-17)7-4-8-21-11-12(15(18)22-14-11)23(19,20)9-5-2-1-3-6-9/h1-7,17H,8H2,(H,13,16)/b7-4+
InChIKeyOONQEODWFASAMP-QPJJXVBHSA-N
XLogP-0.42
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Ethoxy-3-phenylsulfonylfuroxan
CID 10221081
2-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine
CID 10469160
3-(Benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium
CID 15290151
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide
CID 86344268
5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide
CID 86344269
6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide
CID 118737455
7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide
CID 118737402
3-[(3-Phenylsulfonyl)furoxan-4-yloxy]propan-1-ol
CID 44561690
4-Butoxy-3-phenylsulfonylfuroxan
CID 46888535
4-{[4-(Benzenesulfonyl)-5-oxo-1,2,5lambda~5~-oxadiazol-3-yl]oxy}but-2-yn-1-ol
CID 52941065
4-{[4-(Benzenesulfonyl)-5-oxo-1,2,5lambda~5~-oxadiazol-3-yl]oxy}butan-1-ol
CID 52949605
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide
CID 86344451

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide?
The IUPAC name of (E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide (CID 118737453) is (E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide.
What is the SMILES notation for (E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide?
The canonical SMILES for (E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide is O=C(/C=C/COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO.
What is the InChIKey of (E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide?
The InChIKey is OONQEODWFASAMP-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H11N3O7S/c16-10(13-17)7-4-8-21-11-12(15(18)22-14-11)23(19,20)9-5-2-1-3-6-9/h1-7,17H,8H2,(H,13,16)/b7-4+.
What are the key properties of (E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide?
(E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide has a molecular weight of 341.30 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide is sourced from PubChem (CID 118737453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).