Geometry & MOs

Info

ID:	139163
PubChem CID:	52483889
Reduced:	SO2N6C19H25 (1)
Stoich.:	AB2C6D19E25 (1)
Weight, g/mol:	431.076276
ΔH_f, kcal/mol:	0.34
Dipole, Da:	9.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.016618
Charge, e:	0

Chem-info

IUPAC name:

N-(4-methylsulfonylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

Drug info:

PubChemData

Smile

CC(C)CN1C(=NN=C1SCC2=CC(=O)[N+]3=CC=CC=C3N2)N4CCOCC4

DOS

IR

Vibrations