7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide

C15H19N3O7S — CID 118737402

IUPAC7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide
SMILESO=C(CCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C15H19N3O7S/c19-13(16-20)10-6-1-2-7-11-24-14-15(18(21)25-17-14)26(22,23)12-8-4-3-5-9-12/h3-5,8-9,20H,1-2,6-7,10-11H2,(H,16,19)
InChIKeyVBRNWKMPAQCYLH-UHFFFAOYSA-N
MW385.40 g/mol
LogP0.98
Rot. Bonds10

About 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide

7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide (PubChem CID 118737402) has the molecular formula C15H19N3O7S and a molecular weight of 385.40 g/mol. Its IUPAC name is 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide
PubChem CID118737402
Molecular FormulaC15H19N3O7S
Molecular Weight385.40 g/mol
Exact Mass385.09
IUPAC Name7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide
SMILESO=C(CCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIInChI=1S/C15H19N3O7S/c19-13(16-20)10-6-1-2-7-11-24-14-15(18(21)25-17-14)26(22,23)12-8-4-3-5-9-12/h3-5,8-9,20H,1-2,6-7,10-11H2,(H,16,19)
InChIKeyVBRNWKMPAQCYLH-UHFFFAOYSA-N
XLogP0.98
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.98
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 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide?
The IUPAC name of 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide (CID 118737402) is 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide?
The canonical SMILES for 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide is O=C(CCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO.
What is the InChIKey of 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide?
The InChIKey is VBRNWKMPAQCYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7S/c19-13(16-20)10-6-1-2-7-11-24-14-15(18(21)25-17-14)26(22,23)12-8-4-3-5-9-12/h3-5,8-9,20H,1-2,6-7,10-11H2,(H,16,19).
What are the key properties of 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide?
7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide has a molecular weight of 385.40 g/mol, XLogP of 0.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N-hydroxyheptanamide is sourced from PubChem (CID 118737402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).