3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate

C26H19N3O8S — CID 138392493

IUPAC3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(OCCCOc1nonc1S(=O)(=O)c1ccccc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H19N3O8S/c30-24-20-9-4-5-10-21(20)25(31)29(24)18-13-11-17(12-14-18)26(32)36-16-6-15-35-22-23(28-37-27-22)38(33,34)19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2
InChIKeyDOHLSNAXTHALTP-UHFFFAOYSA-N
MW533.52 g/mol
LogP3.33
Rot. Bonds9

About 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate

3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 138392493) has the molecular formula C26H19N3O8S and a molecular weight of 533.52 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID138392493
Molecular FormulaC26H19N3O8S
Molecular Weight533.52 g/mol
Exact Mass533.09
IUPAC Name3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(OCCCOc1nonc1S(=O)(=O)c1ccccc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H19N3O8S/c30-24-20-9-4-5-10-21(20)25(31)29(24)18-13-11-17(12-14-18)26(32)36-16-6-15-35-22-23(28-37-27-22)38(33,34)19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2
InChIKeyDOHLSNAXTHALTP-UHFFFAOYSA-N
XLogP3.33
TPSA145.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 138392493) is 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate is O=C(OCCCOc1nonc1S(=O)(=O)c1ccccc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is DOHLSNAXTHALTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O8S/c30-24-20-9-4-5-10-21(20)25(31)29(24)18-13-11-17(12-14-18)26(32)36-16-6-15-35-22-23(28-37-27-22)38(33,34)19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2.
What are the key properties of 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate?
3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 533.52 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy]propyl 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 138392493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).