N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide

C12H12F3N3O2S — CID 139473707

IUPACN-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide
SMILESCCN(C)S(=O)c1ccc(-c2nc(C(F)(F)F)no2)cc1
InChIInChI=1S/C12H12F3N3O2S/c1-3-18(2)21(19)9-6-4-8(5-7-9)10-16-11(17-20-10)12(13,14)15/h4-7H,3H2,1-2H3
InChIKeyDRPGXGDCQHWORV-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.73
Rot. Bonds4

About N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide

N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide (PubChem CID 139473707) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide
PubChem CID139473707
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC NameN-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide
SMILESCCN(C)S(=O)c1ccc(-c2nc(C(F)(F)F)no2)cc1
InChIInChI=1S/C12H12F3N3O2S/c1-3-18(2)21(19)9-6-4-8(5-7-9)10-16-11(17-20-10)12(13,14)15/h4-7H,3H2,1-2H3
InChIKeyDRPGXGDCQHWORV-UHFFFAOYSA-N
XLogP2.73
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide?
The IUPAC name of N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide (CID 139473707) is N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide.
What is the SMILES notation for N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide?
The canonical SMILES for N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide is CCN(C)S(=O)c1ccc(-c2nc(C(F)(F)F)no2)cc1.
What is the InChIKey of N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide?
The InChIKey is DRPGXGDCQHWORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-3-18(2)21(19)9-6-4-8(5-7-9)10-16-11(17-20-10)12(13,14)15/h4-7H,3H2,1-2H3.
What are the key properties of N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide?
N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide has a molecular weight of 319.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]benzenesulfinamide is sourced from PubChem (CID 139473707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).