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

C10H11N3O5S — CID 10469160

IUPAC2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine
SMILESNCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11N3O5S/c11-6-7-17-9-10(13(14)18-12-9)19(15,16)8-4-2-1-3-5-8/h1-5H,6-7,11H2
InChIKeySUCPVIMFQOVPMJ-UHFFFAOYSA-N
MW285.28 g/mol
LogP-0.52
Rot. Bonds5

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

2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine (PubChem CID 10469160) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine
PubChem CID10469160
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine
SMILESNCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11N3O5S/c11-6-7-17-9-10(13(14)18-12-9)19(15,16)8-4-2-1-3-5-8/h1-5H,6-7,11H2
InChIKeySUCPVIMFQOVPMJ-UHFFFAOYSA-N
XLogP-0.52
TPSA122.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine?
The IUPAC name of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine (CID 10469160) is 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine?
The canonical SMILES for 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine is NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine?
The InChIKey is SUCPVIMFQOVPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S/c11-6-7-17-9-10(13(14)18-12-9)19(15,16)8-4-2-1-3-5-8/h1-5H,6-7,11H2.
What are the key properties of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine?
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine has a molecular weight of 285.28 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethanamine is sourced from PubChem (CID 10469160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).