7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione

C21H18N4O7S — CID 172805858

IUPAC7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)C(=O)c2ncccc21
InChIInChI=1S/C21H18N4O7S/c26-17-13-16(19(27)18-15(17)9-6-11-23-18)22-10-4-5-12-31-20-21(25(28)32-24-20)33(29,30)14-7-2-1-3-8-14/h1-3,6-9,11,13,22H,4-5,10,12H2
InChIKeyRMQMXQYPKGLLAB-UHFFFAOYSA-N
MW470.46 g/mol
LogP1.25
Rot. Bonds9

About 7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione

7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione (PubChem CID 172805858) has the molecular formula C21H18N4O7S and a molecular weight of 470.46 g/mol. Its IUPAC name is 7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione
PubChem CID172805858
Molecular FormulaC21H18N4O7S
Molecular Weight470.46 g/mol
Exact Mass470.09
IUPAC Name7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)C(=O)c2ncccc21
InChIInChI=1S/C21H18N4O7S/c26-17-13-16(19(27)18-15(17)9-6-11-23-18)22-10-4-5-12-31-20-21(25(28)32-24-20)33(29,30)14-7-2-1-3-8-14/h1-3,6-9,11,13,22H,4-5,10,12H2
InChIKeyRMQMXQYPKGLLAB-UHFFFAOYSA-N
XLogP1.25
TPSA155.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione?
The IUPAC name of 7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione (CID 172805858) is 7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione.
What is the SMILES notation for 7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione?
The canonical SMILES for 7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione is O=C1C=C(NCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)C(=O)c2ncccc21.
What is the InChIKey of 7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione?
The InChIKey is RMQMXQYPKGLLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O7S/c26-17-13-16(19(27)18-15(17)9-6-11-23-18)22-10-4-5-12-31-20-21(25(28)32-24-20)33(29,30)14-7-2-1-3-8-14/h1-3,6-9,11,13,22H,4-5,10,12H2.
What are the key properties of 7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione?
7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione has a molecular weight of 470.46 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione is sourced from PubChem (CID 172805858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).