4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

C21H22F3N3O3S — CID 2809522

IUPAC4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C21H22F3N3O3S/c1-2-3-4-5-15-6-12-18(13-7-15)31(28,29)25-14-19-26-20(27-30-19)16-8-10-17(11-9-16)21(22,23)24/h6-13,25H,2-5,14H2,1H3
InChIKeyJPOFPIGDTPRIIM-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.97
Rot. Bonds9

About 4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (PubChem CID 2809522) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
PubChem CID2809522
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C21H22F3N3O3S/c1-2-3-4-5-15-6-12-18(13-7-15)31(28,29)25-14-19-26-20(27-30-19)16-8-10-17(11-9-16)21(22,23)24/h6-13,25H,2-5,14H2,1H3
InChIKeyJPOFPIGDTPRIIM-UHFFFAOYSA-N
XLogP4.97
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
CID 132498655
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 2986589
N-cyclohexyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 2243647
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 2989398
N-cyclohexyl-4-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide
CID 8087367
N-cyclohexyl-4-fluoro-N-((3-(m-tolyl)-1,2,4-oxadiazol-5-yl)methyl)benzenesulfonamide
CID 16013455
N-Cyclohexyl-4-fluoro-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-YL]methyl}benzene-1-sulfonamide
CID 16013457
4-fluoro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 1247978
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 71230711
N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 71230873
N,N-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 71230885
N-[2-(dimethylamino)ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 71230913

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (CID 2809522) is 4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1.
What is the InChIKey of 4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is JPOFPIGDTPRIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-2-3-4-5-15-6-12-18(13-7-15)31(28,29)25-14-19-26-20(27-30-19)16-8-10-17(11-9-16)21(22,23)24/h6-13,25H,2-5,14H2,1H3.
What are the key properties of 4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 453.49 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 2809522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).