[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate

C19H15ClFN3O5S — CID 55601592

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)ccc1F
InChIInChI=1S/C19H15ClFN3O5S/c1-2-9-22-30(26,27)16-10-13(5-8-15(16)21)19(25)28-11-17-23-24-18(29-17)12-3-6-14(20)7-4-12/h2-8,10,22H,1,9,11H2
InChIKeySCGVJHDQEOFOAX-UHFFFAOYSA-N
MW451.86 g/mol
LogP3.35
Rot. Bonds8

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 55601592) has the molecular formula C19H15ClFN3O5S and a molecular weight of 451.86 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
PubChem CID55601592
Molecular FormulaC19H15ClFN3O5S
Molecular Weight451.86 g/mol
Exact Mass451.04
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)ccc1F
InChIInChI=1S/C19H15ClFN3O5S/c1-2-9-22-30(26,27)16-10-13(5-8-15(16)21)19(25)28-11-17-23-24-18(29-17)12-3-6-14(20)7-4-12/h2-8,10,22H,1,9,11H2
InChIKeySCGVJHDQEOFOAX-UHFFFAOYSA-N
XLogP3.35
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate (CID 55601592) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)ccc1F.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is SCGVJHDQEOFOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O5S/c1-2-9-22-30(26,27)16-10-13(5-8-15(16)21)19(25)28-11-17-23-24-18(29-17)12-3-6-14(20)7-4-12/h2-8,10,22H,1,9,11H2.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 451.86 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 55601592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).