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

C12H15N3O5S — CID 121001103

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine
SMILESNCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15N3O5S/c13-8-4-5-9-19-11-12(15(16)20-14-11)21(17,18)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,13H2
InChIKeyVWDXKHDEBFCEDB-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.26
Rot. Bonds7

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

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine (PubChem CID 121001103) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine
PubChem CID121001103
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine
SMILESNCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15N3O5S/c13-8-4-5-9-19-11-12(15(16)20-14-11)21(17,18)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,13H2
InChIKeyVWDXKHDEBFCEDB-UHFFFAOYSA-N
XLogP0.26
TPSA122.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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]butan-1-amine?
The IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine (CID 121001103) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine is NCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine?
The InChIKey is VWDXKHDEBFCEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c13-8-4-5-9-19-11-12(15(16)20-14-11)21(17,18)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,13H2.
What are the key properties of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine?
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine has a molecular weight of 313.33 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]butan-1-amine is sourced from PubChem (CID 121001103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).