Geometry & MOs

Info

ID:	81186
PubChem CID:	49854443
Reduced:	BrSO4N5C19H20 (1)
Stoich.:	ABC4D5E19F20 (1)
Weight, g/mol:	403.111439
ΔH_f, kcal/mol:	-65.73
Dipole, Da:	6.27
IP(EA), eV:	-8.44(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-fluoro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)NC2=NC=C(C(=N2)NC3=CC=CC=C3NS(=O)(=O)C)Br

DOS

IR

Vibrations