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

C13H15N3O7S — CID 86344269

IUPAC5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide
SMILESO=C(CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C13H15N3O7S/c17-11(14-18)8-4-5-9-22-12-13(16(19)23-15-12)24(20,21)10-6-2-1-3-7-10/h1-3,6-7,18H,4-5,8-9H2,(H,14,17)
InChIKeyWSBPFFZNHQFZEO-UHFFFAOYSA-N
MW357.34 g/mol
LogP0.20
Rot. Bonds8

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

5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide (PubChem CID 86344269) has the molecular formula C13H15N3O7S and a molecular weight of 357.34 g/mol. Its IUPAC name is 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide.

Molecular Properties

Compound Name5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide
PubChem CID86344269
Molecular FormulaC13H15N3O7S
Molecular Weight357.34 g/mol
Exact Mass357.06
IUPAC Name5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide
SMILESO=C(CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C13H15N3O7S/c17-11(14-18)8-4-5-9-22-12-13(16(19)23-15-12)24(20,21)10-6-2-1-3-7-10/h1-3,6-7,18H,4-5,8-9H2,(H,14,17)
InChIKeyWSBPFFZNHQFZEO-UHFFFAOYSA-N
XLogP0.20
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide
CID 118737455
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
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]propanoic acid
CID 57626172

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide?
The IUPAC name of 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide (CID 86344269) is 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide.
What is the SMILES notation for 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide?
The canonical SMILES for 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide is O=C(CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO.
What is the InChIKey of 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide?
The InChIKey is WSBPFFZNHQFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O7S/c17-11(14-18)8-4-5-9-22-12-13(16(19)23-15-12)24(20,21)10-6-2-1-3-7-10/h1-3,6-7,18H,4-5,8-9H2,(H,14,17).
What are the key properties of 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide?
5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide has a molecular weight of 357.34 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxypentanamide is sourced from PubChem (CID 86344269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).