6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione

C22H20N4O7S — CID 172688271

IUPAC6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione
SMILESO=C1C(NCCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=CC(=O)c2ncccc21
InChIInChI=1S/C22H20N4O7S/c27-18-14-17(20(28)16-10-7-12-24-19(16)18)23-11-5-2-6-13-32-21-22(26(29)33-25-21)34(30,31)15-8-3-1-4-9-15/h1,3-4,7-10,12,14,23H,2,5-6,11,13H2
InChIKeyBIEQONLWDZMZRK-UHFFFAOYSA-N
MW484.49 g/mol
LogP1.64
Rot. Bonds10

About 6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione

6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione (PubChem CID 172688271) has the molecular formula C22H20N4O7S and a molecular weight of 484.49 g/mol. Its IUPAC name is 6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione
PubChem CID172688271
Molecular FormulaC22H20N4O7S
Molecular Weight484.49 g/mol
Exact Mass484.11
IUPAC Name6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione
SMILESO=C1C(NCCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=CC(=O)c2ncccc21
InChIInChI=1S/C22H20N4O7S/c27-18-14-17(20(28)16-10-7-12-24-19(16)18)23-11-5-2-6-13-32-21-22(26(29)33-25-21)34(30,31)15-8-3-1-4-9-15/h1,3-4,7-10,12,14,23H,2,5-6,11,13H2
InChIKeyBIEQONLWDZMZRK-UHFFFAOYSA-N
XLogP1.64
TPSA155.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 51.64
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'}

Analyze 6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]quinoline-5,8-dione
CID 172455333
N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide
CID 10023265
N-[2-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]ethyl]pyridine-3-carboxamide
CID 102240418
7-[5-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione
CID 161495394
6-[1-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-2-ylamino]quinoline-5,8-dione
CID 172715990
6-[2-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione
CID 172756828
7-[1-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-2-ylamino]quinoline-5,8-dione
CID 172776469
7-[2-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione
CID 172786179
7-[4-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione
CID 172805858
6-[3-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione
CID 172810812
7-[3-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione
CID 172843212
6-[4-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butylamino]quinoline-5,8-dione
CID 172865302

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione?
The IUPAC name of 6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione (CID 172688271) is 6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione.
What is the SMILES notation for 6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione?
The canonical SMILES for 6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione is O=C1C(NCCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=CC(=O)c2ncccc21.
What is the InChIKey of 6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione?
The InChIKey is BIEQONLWDZMZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7S/c27-18-14-17(20(28)16-10-7-12-24-19(16)18)23-11-5-2-6-13-32-21-22(26(29)33-25-21)34(30,31)15-8-3-1-4-9-15/h1,3-4,7-10,12,14,23H,2,5-6,11,13H2.
What are the key properties of 6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione?
6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione has a molecular weight of 484.49 g/mol, XLogP of 1.64, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione is sourced from PubChem (CID 172688271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).