Geometry & MOs

Info

ID:	141310
PubChem CID:	52858355
Reduced:	FSO2N4C20H24 (1)
Stoich.:	ABC2D4E20F24 (1)
Weight, g/mol:	402.152575
ΔH_f, kcal/mol:	-20.22
Dipole, Da:	3.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752196
Charge, e:	0

Chem-info

IUPAC name:

4-cyano-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide

Drug info:

PubChemData

Smile

C[C@@H](C1=C(C=CC(=C1)F)N2CC[NH+](CC2)C)NS(=O)(=O)C3=CC=C(C=C3)C#N

DOS

IR

Vibrations