Geometry & MOs

Info

ID:	64354
PubChem CID:	29199258
Reduced:	SF2O2N4C21H25 (1)
Stoich.:	AB2C2D4E21F25 (1)
Weight, g/mol:	456.219512
ΔH_f, kcal/mol:	-77.74
Dipole, Da:	2.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752096
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-2-(1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)[C@@H](CNS(=O)(=O)C2=C(C=C(C=C2)F)F)C3=CNC4=CC=CC=C43

DOS

IR

Vibrations