[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C20H19ClFN3O5S — CID 55935839

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H19ClFN3O5S/c1-12(2)18(25-31(27,28)16-6-4-3-5-15(16)22)20(26)29-11-17-23-24-19(30-17)13-7-9-14(21)10-8-13/h3-10,12,18,25H,11H2,1-2H3/t18-/m0/s1
InChIKeyAWMPIGTUSBQAPR-SFHVURJKSA-N
MW467.91 g/mol
LogP3.58
Rot. Bonds8

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55935839) has the molecular formula C20H19ClFN3O5S and a molecular weight of 467.91 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55935839
Molecular FormulaC20H19ClFN3O5S
Molecular Weight467.91 g/mol
Exact Mass467.07
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H19ClFN3O5S/c1-12(2)18(25-31(27,28)16-6-4-3-5-15(16)22)20(26)29-11-17-23-24-19(30-17)13-7-9-14(21)10-8-13/h3-10,12,18,25H,11H2,1-2H3/t18-/m0/s1
InChIKeyAWMPIGTUSBQAPR-SFHVURJKSA-N
XLogP3.58
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2089447
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 2561822
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(benzenesulfonamido)propanoate
CID 7909292
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 16533241
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4550617
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 16280064
[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 16323670
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate
CID 2080308
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2081397
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2458380
[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 4875067
2-[4-Chloro-3-(5-phenyl-1,3,4-oxadiazol-2-YL)benzenesulfonamido]propanoic acid
CID 53098106

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 55935839) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is AWMPIGTUSBQAPR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19ClFN3O5S/c1-12(2)18(25-31(27,28)16-6-4-3-5-15(16)22)20(26)29-11-17-23-24-19(30-17)13-7-9-14(21)10-8-13/h3-10,12,18,25H,11H2,1-2H3/t18-/m0/s1.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 467.91 g/mol, XLogP of 3.58, 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 (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55935839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).