N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

C16H11F4N3O4S — CID 99802899

IUPACN-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1noc(-c2cccc(F)c2)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11F4N3O4S/c17-11-3-1-2-10(8-11)15-22-14(23-27-15)9-21-28(24,25)13-6-4-12(5-7-13)26-16(18,19)20/h1-8,21H,9H2
InChIKeyQNQVJKOCECXBNE-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.25
Rot. Bonds6

About N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 99802899) has the molecular formula C16H11F4N3O4S and a molecular weight of 417.34 g/mol. Its IUPAC name is N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID99802899
Molecular FormulaC16H11F4N3O4S
Molecular Weight417.34 g/mol
Exact Mass417.04
IUPAC NameN-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1noc(-c2cccc(F)c2)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11F4N3O4S/c17-11-3-1-2-10(8-11)15-22-14(23-27-15)9-21-28(24,25)13-6-4-12(5-7-13)26-16(18,19)20/h1-8,21H,9H2
InChIKeyQNQVJKOCECXBNE-UHFFFAOYSA-N
XLogP3.25
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 99802899) is N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCc1noc(-c2cccc(F)c2)n1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is QNQVJKOCECXBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O4S/c17-11-3-1-2-10(8-11)15-22-14(23-27-15)9-21-28(24,25)13-6-4-12(5-7-13)26-16(18,19)20/h1-8,21H,9H2.
What are the key properties of N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 417.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 99802899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).