6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide

C14H17N3O7S — CID 118737455

IUPAC6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide
SMILESO=C(CCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C14H17N3O7S/c18-12(15-19)9-5-2-6-10-23-13-14(17(20)24-16-13)25(21,22)11-7-3-1-4-8-11/h1,3-4,7-8,19H,2,5-6,9-10H2,(H,15,18)
InChIKeyAGDGTFUFKSHWRN-UHFFFAOYSA-N
MW371.37 g/mol
LogP0.59
Rot. Bonds9

About 6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide

6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide (PubChem CID 118737455) has the molecular formula C14H17N3O7S and a molecular weight of 371.37 g/mol. Its IUPAC name is 6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide
PubChem CID118737455
Molecular FormulaC14H17N3O7S
Molecular Weight371.37 g/mol
Exact Mass371.08
IUPAC Name6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide
SMILESO=C(CCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C14H17N3O7S/c18-12(15-19)9-5-2-6-10-23-13-14(17(20)24-16-13)25(21,22)11-7-3-1-4-8-11/h1,3-4,7-8,19H,2,5-6,9-10H2,(H,15,18)
InChIKeyAGDGTFUFKSHWRN-UHFFFAOYSA-N
XLogP0.59
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 50.59
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
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
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
4-Butoxy-3-phenylsulfonylfuroxan
CID 46888535
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
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxymethyl]-N-hydroxy-2-methylpentanamide
CID 86344635
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide
CID 118737452
(E)-4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybut-2-enamide
CID 118737453

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide?
The IUPAC name of 6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide (CID 118737455) is 6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide?
The canonical SMILES for 6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide is O=C(CCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO.
What is the InChIKey of 6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide?
The InChIKey is AGDGTFUFKSHWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O7S/c18-12(15-19)9-5-2-6-10-23-13-14(17(20)24-16-13)25(21,22)11-7-3-1-4-8-11/h1,3-4,7-8,19H,2,5-6,9-10H2,(H,15,18).
What are the key properties of 6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide?
6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide has a molecular weight of 371.37 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyhexanamide is sourced from PubChem (CID 118737455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).