1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol

C23H23N3O7S — CID 102094136

IUPAC1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol
SMILESO=S(=O)(c1ccccc1)c1c(OCCNCC(O)COc2cccc3ccccc23)no[n+]1[O-]
InChIInChI=1S/C23H23N3O7S/c27-18(16-32-21-12-6-8-17-7-4-5-11-20(17)21)15-24-13-14-31-22-23(26(28)33-25-22)34(29,30)19-9-2-1-3-10-19/h1-12,18,24,27H,13-16H2
InChIKeyGSGCDEOWQYBVHW-UHFFFAOYSA-N
MW485.52 g/mol
LogP1.70
Rot. Bonds11

About 1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol

1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol (PubChem CID 102094136) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is 1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol
PubChem CID102094136
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Name1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol
SMILESO=S(=O)(c1ccccc1)c1c(OCCNCC(O)COc2cccc3ccccc23)no[n+]1[O-]
InChIInChI=1S/C23H23N3O7S/c27-18(16-32-21-12-6-8-17-7-4-5-11-20(17)21)15-24-13-14-31-22-23(26(28)33-25-22)34(29,30)19-9-2-1-3-10-19/h1-12,18,24,27H,13-16H2
InChIKeyGSGCDEOWQYBVHW-UHFFFAOYSA-N
XLogP1.70
TPSA137.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze 1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol with MolForge

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Related Compounds

1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol
CID 141496865
1-(2-benzhydryloxyethylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 110193984
3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanal;propane
CID 155698850
methyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate
CID 15578577
1-(3-aminopropylamino)-3-naphthalen-1-yloxypropan-2-ol;hydrochloride
CID 90672311
3-[3-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 15107830
1-naphthalen-1-yloxy-3-(2,2,3,3,3-pentafluoropropylamino)propan-2-ol
CID 10066392
2-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]ethoxy]benzenesulfonamide
CID 20527586
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 150763746
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol?
The IUPAC name of 1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol (CID 102094136) is 1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol.
What is the SMILES notation for 1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol?
The canonical SMILES for 1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol is O=S(=O)(c1ccccc1)c1c(OCCNCC(O)COc2cccc3ccccc23)no[n+]1[O-].
What is the InChIKey of 1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol?
The InChIKey is GSGCDEOWQYBVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7S/c27-18(16-32-21-12-6-8-17-7-4-5-11-20(17)21)15-24-13-14-31-22-23(26(28)33-25-22)34(29,30)19-9-2-1-3-10-19/h1-12,18,24,27H,13-16H2.
What are the key properties of 1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol?
1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol has a molecular weight of 485.52 g/mol, XLogP of 1.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol is sourced from PubChem (CID 102094136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).