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

C22H20N4O7S — CID 161495394

IUPAC7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)C(=O)c2ncccc21
InChIInChI=1S/C22H20N4O7S/c27-18-14-17(20(28)19-16(18)10-7-12-24-19)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
InChIKeyWGCZQMCPLOSVPK-UHFFFAOYSA-N
MW484.49 g/mol
LogP1.64
Rot. Bonds10

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

7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione (PubChem CID 161495394) has the molecular formula C22H20N4O7S and a molecular weight of 484.49 g/mol. Its IUPAC name is 7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione
PubChem CID161495394
Molecular FormulaC22H20N4O7S
Molecular Weight484.49 g/mol
Exact Mass484.11
IUPAC Name7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)C(=O)c2ncccc21
InChIInChI=1S/C22H20N4O7S/c27-18-14-17(20(28)19-16(18)10-7-12-24-19)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
InChIKeyWGCZQMCPLOSVPK-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'}

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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
2-(2-aminoethoxy)ethyl nitrate;6-aminohexyl nitrate;[(2S)-2-amino-4-nitrooxybutyl] nitrate;[(2R)-1-amino-3-nitrooxypropan-2-yl] nitrate;[(2S)-1-amino-3-nitrooxypropan-2-yl] nitrate;(2-amino-3-nitrooxypropyl) nitrate;5-aminopentyl nitrate;3-aminopropyl nitrate;2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine;2-(2-nitrooxyethylamino)ethyl nitrate;[(2R)-1-nitrooxy-3-(pyridine-3-carbonylamino)propan-2-yl] nitrate;2-(propan-2-ylamino)ethyl nitrate
CID 158273971
6-[5-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione
CID 172688271
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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione?
The IUPAC name of 7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione (CID 161495394) is 7-[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 7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione?
The canonical SMILES for 7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione is O=C1C=C(NCCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)C(=O)c2ncccc21.
What is the InChIKey of 7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione?
The InChIKey is WGCZQMCPLOSVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7S/c27-18-14-17(20(28)19-16(18)10-7-12-24-19)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 7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione?
7-[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 7-[5-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione is sourced from PubChem (CID 161495394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).