N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C21H21ClF3N3O3S — CID 83281652

IUPACN-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCCN(CCc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N3O3S/c1-2-3-12-28(32(29,30)18-6-4-5-16(14-18)21(23,24)25)13-11-19-26-20(27-31-19)15-7-9-17(22)10-8-15/h4-10,14H,2-3,11-13H2,1H3
InChIKeyZOAVAKJXBOWKRR-UHFFFAOYSA-N
MW487.93 g/mol
LogP5.44
Rot. Bonds9

About N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 83281652) has the molecular formula C21H21ClF3N3O3S and a molecular weight of 487.93 g/mol. Its IUPAC name is N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID83281652
Molecular FormulaC21H21ClF3N3O3S
Molecular Weight487.93 g/mol
Exact Mass487.09
IUPAC NameN-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCCN(CCc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3N3O3S/c1-2-3-12-28(32(29,30)18-6-4-5-16(14-18)21(23,24)25)13-11-19-26-20(27-31-19)15-7-9-17(22)10-8-15/h4-10,14H,2-3,11-13H2,1H3
InChIKeyZOAVAKJXBOWKRR-UHFFFAOYSA-N
XLogP5.44
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.93
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55373876
[3-(trifluoromethyl)phenyl]methyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627562
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 30026975
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylbenzenesulfonamide
CID 110324032
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46484776
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3,3,3-trifluoropropyl)butanamide
CID 86833646
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 98405581
N-butyl-2-(4-chlorophenoxy)-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 90488573
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 24949375

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 83281652) is N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is CCCCN(CCc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZOAVAKJXBOWKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3S/c1-2-3-12-28(32(29,30)18-6-4-5-16(14-18)21(23,24)25)13-11-19-26-20(27-31-19)15-7-9-17(22)10-8-15/h4-10,14H,2-3,11-13H2,1H3.
What are the key properties of N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 487.93 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 83281652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).