N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide

C19H19F2N3O3S — CID 166213390

IUPACN-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2nc(Cc3cc(F)cc(F)c3)no2)c1
InChIInChI=1S/C19H19F2N3O3S/c1-19(2,3)24-28(25,26)16-6-4-5-13(10-16)18-22-17(23-27-18)9-12-7-14(20)11-15(21)8-12/h4-8,10-11,24H,9H2,1-3H3
InChIKeySGBJRBDICMUCJD-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.68
Rot. Bonds5

About N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide

N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide (PubChem CID 166213390) has the molecular formula C19H19F2N3O3S and a molecular weight of 407.44 g/mol. Its IUPAC name is N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
PubChem CID166213390
Molecular FormulaC19H19F2N3O3S
Molecular Weight407.44 g/mol
Exact Mass407.11
IUPAC NameN-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2nc(Cc3cc(F)cc(F)c3)no2)c1
InChIInChI=1S/C19H19F2N3O3S/c1-19(2,3)24-28(25,26)16-6-4-5-13(10-16)18-22-17(23-27-18)9-12-7-14(20)11-15(21)8-12/h4-8,10-11,24H,9H2,1-3H3
InChIKeySGBJRBDICMUCJD-UHFFFAOYSA-N
XLogP3.68
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide with MolForge

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Related Compounds

N-tert-butyl-3-[3-(1,2-oxazol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 166213767
N-tert-butyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 166201246
N-ethyl-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 120867248
3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
CID 136525561
N-(3-chlorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 166213096
N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99802899
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
CID 99802904
N-tert-butyl-4-chloro-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 120867178
4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904425
3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-N-(2-chlorophenyl)benzenesulfonamide
CID 167783590
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide (CID 166213390) is N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(-c2nc(Cc3cc(F)cc(F)c3)no2)c1.
What is the InChIKey of N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The InChIKey is SGBJRBDICMUCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3S/c1-19(2,3)24-28(25,26)16-6-4-5-13(10-16)18-22-17(23-27-18)9-12-7-14(20)11-15(21)8-12/h4-8,10-11,24H,9H2,1-3H3.
What are the key properties of N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide has a molecular weight of 407.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 166213390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).