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

C20H16N4O7S — CID 172756828

IUPAC6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione
SMILESCC(CNC1=CC(=O)c2ncccc2C1=O)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N4O7S/c1-12(11-22-15-10-16(25)17-14(18(15)26)8-5-9-21-17)30-19-20(24(27)31-23-19)32(28,29)13-6-3-2-4-7-13/h2-10,12,22H,11H2,1H3
InChIKeyLDFLWNFGQHEVQX-UHFFFAOYSA-N
MW456.44 g/mol
LogP0.86
Rot. Bonds7

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

6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione (PubChem CID 172756828) has the molecular formula C20H16N4O7S and a molecular weight of 456.44 g/mol. Its IUPAC name is 6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione.

Molecular Properties

Compound Name6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione
PubChem CID172756828
Molecular FormulaC20H16N4O7S
Molecular Weight456.44 g/mol
Exact Mass456.07
IUPAC Name6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione
SMILESCC(CNC1=CC(=O)c2ncccc2C1=O)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N4O7S/c1-12(11-22-15-10-16(25)17-14(18(15)26)8-5-9-21-17)30-19-20(24(27)31-23-19)32(28,29)13-6-3-2-4-7-13/h2-10,12,22H,11H2,1H3
InChIKeyLDFLWNFGQHEVQX-UHFFFAOYSA-N
XLogP0.86
TPSA155.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
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': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 164626847
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
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
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione?
The IUPAC name of 6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione (CID 172756828) is 6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione.
What is the SMILES notation for 6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione?
The canonical SMILES for 6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione is CC(CNC1=CC(=O)c2ncccc2C1=O)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione?
The InChIKey is LDFLWNFGQHEVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O7S/c1-12(11-22-15-10-16(25)17-14(18(15)26)8-5-9-21-17)30-19-20(24(27)31-23-19)32(28,29)13-6-3-2-4-7-13/h2-10,12,22H,11H2,1H3.
What are the key properties of 6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione?
6-[2-[[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, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propylamino]quinoline-5,8-dione is sourced from PubChem (CID 172756828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).