8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide

C16H21N3O7S — CID 118737401

IUPAC8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide
SMILESO=C(CCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C16H21N3O7S/c20-14(17-21)11-7-2-1-3-8-12-25-15-16(19(22)26-18-15)27(23,24)13-9-5-4-6-10-13/h4-6,9-10,21H,1-3,7-8,11-12H2,(H,17,20)
InChIKeyLOJRKNRGLKUITO-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.37
Rot. Bonds11

About 8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide

8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide (PubChem CID 118737401) has the molecular formula C16H21N3O7S and a molecular weight of 399.43 g/mol. Its IUPAC name is 8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide.

Molecular Properties

Compound Name8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide
PubChem CID118737401
Molecular FormulaC16H21N3O7S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide
SMILESO=C(CCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C16H21N3O7S/c20-14(17-21)11-7-2-1-3-8-12-25-15-16(19(22)26-18-15)27(23,24)13-9-5-4-6-10-13/h4-6,9-10,21H,1-3,7-8,11-12H2,(H,17,20)
InChIKeyLOJRKNRGLKUITO-UHFFFAOYSA-N
XLogP1.37
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide?
The IUPAC name of 8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide (CID 118737401) is 8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide.
What is the SMILES notation for 8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide?
The canonical SMILES for 8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide is O=C(CCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO.
What is the InChIKey of 8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide?
The InChIKey is LOJRKNRGLKUITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O7S/c20-14(17-21)11-7-2-1-3-8-12-25-15-16(19(22)26-18-15)27(23,24)13-9-5-4-6-10-13/h4-6,9-10,21H,1-3,7-8,11-12H2,(H,17,20).
What are the key properties of 8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide?
8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide has a molecular weight of 399.43 g/mol, XLogP of 1.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyoctanamide is sourced from PubChem (CID 118737401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).