3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide

C13H15N3O7S — CID 86344451

IUPAC3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C(=O)NO
InChIInChI=1S/C13H15N3O7S/c1-13(2,12(17)14-18)8-22-10-11(16(19)23-15-10)24(20,21)9-6-4-3-5-7-9/h3-7,18H,8H2,1-2H3,(H,14,17)
InChIKeyCKIOCYJHWWFBFI-UHFFFAOYSA-N
MW357.34 g/mol
LogP0.05
Rot. Bonds6

About 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide

3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide (PubChem CID 86344451) has the molecular formula C13H15N3O7S and a molecular weight of 357.34 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide
PubChem CID86344451
Molecular FormulaC13H15N3O7S
Molecular Weight357.34 g/mol
Exact Mass357.06
IUPAC Name3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C(=O)NO
InChIInChI=1S/C13H15N3O7S/c1-13(2,12(17)14-18)8-22-10-11(16(19)23-15-10)24(20,21)9-6-4-3-5-7-9/h3-7,18H,8H2,1-2H3,(H,14,17)
InChIKeyCKIOCYJHWWFBFI-UHFFFAOYSA-N
XLogP0.05
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine
CID 10470819
3-(Benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium
CID 15290151
3-(Benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium
CID 15290152
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-methylethanamine
CID 53239053
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
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylpropan-1-amine
CID 9996536
8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide
CID 118737401
7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide
CID 118737402

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide?
The IUPAC name of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide (CID 86344451) is 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide is CC(C)(COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C(=O)NO.
What is the InChIKey of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide?
The InChIKey is CKIOCYJHWWFBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O7S/c1-13(2,12(17)14-18)8-22-10-11(16(19)23-15-10)24(20,21)9-6-4-3-5-7-9/h3-7,18H,8H2,1-2H3,(H,14,17).
What are the key properties of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide?
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide has a molecular weight of 357.34 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxy-2,2-dimethylpropanamide is sourced from PubChem (CID 86344451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).