N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide

C20H22FN3O3S — CID 23608750

IUPACN-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)cc1)c1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIInChI=1S/C20H22FN3O3S/c1-13(24-28(25,26)17-11-9-16(21)10-12-17)19-22-18(23-27-19)14-5-7-15(8-6-14)20(2,3)4/h5-13,24H,1-4H3
InChIKeyALJIRODGUKLEKC-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.21
Rot. Bonds5

About N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide

N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 23608750) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide
PubChem CID23608750
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC NameN-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)cc1)c1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIInChI=1S/C20H22FN3O3S/c1-13(24-28(25,26)17-11-9-16(21)10-12-17)19-22-18(23-27-19)14-5-7-15(8-6-14)20(2,3)4/h5-13,24H,1-4H3
InChIKeyALJIRODGUKLEKC-UHFFFAOYSA-N
XLogP4.21
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide (CID 23608750) is N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide is CC(NS(=O)(=O)c1ccc(F)cc1)c1nc(-c2ccc(C(C)(C)C)cc2)no1.
What is the InChIKey of N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is ALJIRODGUKLEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-13(24-28(25,26)17-11-9-16(21)10-12-17)19-22-18(23-27-19)14-5-7-15(8-6-14)20(2,3)4/h5-13,24H,1-4H3.
What are the key properties of N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide?
N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 403.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 23608750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).