[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate

C17H16FN3O6S — CID 7993610

IUPAC[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate
SMILESO=C(CCCNS(=O)(=O)c1ccc(F)cc1)OCc1nnc(-c2ccco2)o1
InChIInChI=1S/C17H16FN3O6S/c18-12-5-7-13(8-6-12)28(23,24)19-9-1-4-16(22)26-11-15-20-21-17(27-15)14-3-2-10-25-14/h2-3,5-8,10,19H,1,4,9,11H2
InChIKeyMAQNHIPJJRPNJA-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.27
Rot. Bonds9

About [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate (PubChem CID 7993610) has the molecular formula C17H16FN3O6S and a molecular weight of 409.40 g/mol. Its IUPAC name is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate
PubChem CID7993610
Molecular FormulaC17H16FN3O6S
Molecular Weight409.40 g/mol
Exact Mass409.07
IUPAC Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate
SMILESO=C(CCCNS(=O)(=O)c1ccc(F)cc1)OCc1nnc(-c2ccco2)o1
InChIInChI=1S/C17H16FN3O6S/c18-12-5-7-13(8-6-12)28(23,24)19-9-1-4-16(22)26-11-15-20-21-17(27-15)14-3-2-10-25-14/h2-3,5-8,10,19H,1,4,9,11H2
InChIKeyMAQNHIPJJRPNJA-UHFFFAOYSA-N
XLogP2.27
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate?
The IUPAC name of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate (CID 7993610) is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate.
What is the SMILES notation for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate?
The canonical SMILES for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate is O=C(CCCNS(=O)(=O)c1ccc(F)cc1)OCc1nnc(-c2ccco2)o1.
What is the InChIKey of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate?
The InChIKey is MAQNHIPJJRPNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O6S/c18-12-5-7-13(8-6-12)28(23,24)19-9-1-4-16(22)26-11-15-20-21-17(27-15)14-3-2-10-25-14/h2-3,5-8,10,19H,1,4,9,11H2.
What are the key properties of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate?
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate has a molecular weight of 409.40 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 7993610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).