(NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide

C14H16FN3O2S — CID 178138527

IUPAC(NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1noc(-c2cccc(F)c2)n1
InChIInChI=1S/C14H16FN3O2S/c1-9(18-21(19)14(2,3)4)12-16-13(20-17-12)10-6-5-7-11(15)8-10/h5-8H,1-4H3/b18-9+/t21-/m1/s1
InChIKeyLFAPNAZTIKGXMA-MZPCATCRSA-N
MW309.37 g/mol
LogP3.15
Rot. Bonds3

About (NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 178138527) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is (NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID178138527
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name(NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N\[S@](=O)C(C)(C)C)c1noc(-c2cccc(F)c2)n1
InChIInChI=1S/C14H16FN3O2S/c1-9(18-21(19)14(2,3)4)12-16-13(20-17-12)10-6-5-7-11(15)8-10/h5-8H,1-4H3/b18-9+/t21-/m1/s1
InChIKeyLFAPNAZTIKGXMA-MZPCATCRSA-N
XLogP3.15
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 178138527) is (NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N\[S@](=O)C(C)(C)C)c1noc(-c2cccc(F)c2)n1.
What is the InChIKey of (NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is LFAPNAZTIKGXMA-MZPCATCRSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-9(18-21(19)14(2,3)4)12-16-13(20-17-12)10-6-5-7-11(15)8-10/h5-8H,1-4H3/b18-9+/t21-/m1/s1.
What are the key properties of (NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 309.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178138527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).