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

C12H15N3O5S — CID 10470819

IUPAC2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15N3O5S/c1-14(2)8-9-19-11-12(15(16)20-13-11)21(17,18)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyDMAVKLVAJOVWPA-UHFFFAOYSA-N
MW313.34 g/mol
LogP0.08
Rot. Bonds6

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

2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine (PubChem CID 10470819) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine
PubChem CID10470819
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15N3O5S/c1-14(2)8-9-19-11-12(15(16)20-13-11)21(17,18)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyDMAVKLVAJOVWPA-UHFFFAOYSA-N
XLogP0.08
TPSA99.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.08
H-Bond Donors ≤ 50
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]-N,N-dimethylethanamine?
The IUPAC name of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine (CID 10470819) is 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine is CN(C)CCOc1no[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]-N,N-dimethylethanamine?
The InChIKey is DMAVKLVAJOVWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-14(2)8-9-19-11-12(15(16)20-13-11)21(17,18)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine?
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 313.34 g/mol, XLogP of 0.08, 6 rotatable bonds, 0 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]-N,N-dimethylethanamine is sourced from PubChem (CID 10470819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).