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

C20H16N4O7S — CID 172843212

IUPAC7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)C(=O)c2ncccc21
InChIInChI=1S/C20H16N4O7S/c25-16-12-15(18(26)17-14(16)8-4-9-22-17)21-10-5-11-30-19-20(24(27)31-23-19)32(28,29)13-6-2-1-3-7-13/h1-4,6-9,12,21H,5,10-11H2
InChIKeyXBPCUPHEJRHQLK-UHFFFAOYSA-N
MW456.44 g/mol
LogP0.86
Rot. Bonds8

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

7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione (PubChem CID 172843212) has the molecular formula C20H16N4O7S and a molecular weight of 456.44 g/mol. Its IUPAC name is 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione
PubChem CID172843212
Molecular FormulaC20H16N4O7S
Molecular Weight456.44 g/mol
Exact Mass456.07
IUPAC Name7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione
SMILESO=C1C=C(NCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)C(=O)c2ncccc21
InChIInChI=1S/C20H16N4O7S/c25-16-12-15(18(26)17-14(16)8-4-9-22-17)21-10-5-11-30-19-20(24(27)31-23-19)32(28,29)13-6-2-1-3-7-13/h1-4,6-9,12,21H,5,10-11H2
InChIKeyXBPCUPHEJRHQLK-UHFFFAOYSA-N
XLogP0.86
TPSA155.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 50.86
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
7-[5-[[4-(Benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]pentylamino]quinoline-5,8-dione
CID 161495394
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
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 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione?
The IUPAC name of 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione (CID 172843212) is 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione.
What is the SMILES notation for 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione?
The canonical SMILES for 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione is O=C1C=C(NCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)C(=O)c2ncccc21.
What is the InChIKey of 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione?
The InChIKey is XBPCUPHEJRHQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O7S/c25-16-12-15(18(26)17-14(16)8-4-9-22-17)21-10-5-11-30-19-20(24(27)31-23-19)32(28,29)13-6-2-1-3-7-13/h1-4,6-9,12,21H,5,10-11H2.
What are the key properties of 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione?
7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione has a molecular weight of 456.44 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione is sourced from PubChem (CID 172843212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).