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

C12H13N3O8S — CID 118737452

IUPAC2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide
SMILESO=C(COCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C12H13N3O8S/c16-10(13-17)8-21-6-7-22-11-12(15(18)23-14-11)24(19,20)9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,13,16)
InChIKeyJUYKFOWMDAYEDX-UHFFFAOYSA-N
MW359.32 g/mol
LogP-0.96
Rot. Bonds8

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

2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide (PubChem CID 118737452) has the molecular formula C12H13N3O8S and a molecular weight of 359.32 g/mol. Its IUPAC name is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide
PubChem CID118737452
Molecular FormulaC12H13N3O8S
Molecular Weight359.32 g/mol
Exact Mass359.04
IUPAC Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide
SMILESO=C(COCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C12H13N3O8S/c16-10(13-17)8-21-6-7-22-11-12(15(18)23-14-11)24(19,20)9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,13,16)
InChIKeyJUYKFOWMDAYEDX-UHFFFAOYSA-N
XLogP-0.96
TPSA154.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide?
The IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide (CID 118737452) is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide.
What is the SMILES notation for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide?
The canonical SMILES for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide is O=C(COCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO.
What is the InChIKey of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide?
The InChIKey is JUYKFOWMDAYEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O8S/c16-10(13-17)8-21-6-7-22-11-12(15(18)23-14-11)24(19,20)9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,13,16).
What are the key properties of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide?
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide has a molecular weight of 359.32 g/mol, XLogP of -0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-N-hydroxyacetamide is sourced from PubChem (CID 118737452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).