N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide

C16H14N4O6S — CID 10023265

IUPACN-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)c1cccnc1
InChIInChI=1S/C16H14N4O6S/c21-14(12-5-4-8-17-11-12)18-9-10-25-15-16(20(22)26-19-15)27(23,24)13-6-2-1-3-7-13/h1-8,11H,9-10H2,(H,18,21)
InChIKeyNPLKJTLLGXIOPY-UHFFFAOYSA-N
MW390.38 g/mol
LogP0.34
Rot. Bonds7

About N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide

N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide (PubChem CID 10023265) has the molecular formula C16H14N4O6S and a molecular weight of 390.38 g/mol. Its IUPAC name is N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide
PubChem CID10023265
Molecular FormulaC16H14N4O6S
Molecular Weight390.38 g/mol
Exact Mass390.06
IUPAC NameN-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)c1cccnc1
InChIInChI=1S/C16H14N4O6S/c21-14(12-5-4-8-17-11-12)18-9-10-25-15-16(20(22)26-19-15)27(23,24)13-6-2-1-3-7-13/h1-8,11H,9-10H2,(H,18,21)
InChIKeyNPLKJTLLGXIOPY-UHFFFAOYSA-N
XLogP0.34
TPSA138.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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)-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
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 N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide (CID 10023265) is N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide is O=C(NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)c1cccnc1.
What is the InChIKey of N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide?
The InChIKey is NPLKJTLLGXIOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6S/c21-14(12-5-4-8-17-11-12)18-9-10-25-15-16(20(22)26-19-15)27(23,24)13-6-2-1-3-7-13/h1-8,11H,9-10H2,(H,18,21).
What are the key properties of N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide?
N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide has a molecular weight of 390.38 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 10023265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).