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

C12H13N3O7S — CID 86344268

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide
SMILESO=C(CCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C12H13N3O7S/c16-10(13-17)7-4-8-21-11-12(15(18)22-14-11)23(19,20)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2,(H,13,16)
InChIKeyNXPVOXXFKCHSNB-UHFFFAOYSA-N
MW343.32 g/mol
LogP-0.19
Rot. Bonds7

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

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide (PubChem CID 86344268) has the molecular formula C12H13N3O7S and a molecular weight of 343.32 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide
PubChem CID86344268
Molecular FormulaC12H13N3O7S
Molecular Weight343.32 g/mol
Exact Mass343.05
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide
SMILESO=C(CCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C12H13N3O7S/c16-10(13-17)7-4-8-21-11-12(15(18)22-14-11)23(19,20)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2,(H,13,16)
InChIKeyNXPVOXXFKCHSNB-UHFFFAOYSA-N
XLogP-0.19
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 5-0.19
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 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide?
The IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide (CID 86344268) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide is O=C(CCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide?
The InChIKey is NXPVOXXFKCHSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O7S/c16-10(13-17)7-4-8-21-11-12(15(18)22-14-11)23(19,20)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2,(H,13,16).
What are the key properties of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide?
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide has a molecular weight of 343.32 g/mol, XLogP of -0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxybutanamide is sourced from PubChem (CID 86344268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).