Geometry & MOs

Info

ID:	81187
PubChem CID:	49854444
Reduced:	FSO3N5C18H18 (1)
Stoich.:	ABC3D5E18F18 (1)
Weight, g/mol:	493.04194
ΔH_f, kcal/mol:	-66.22
Dipole, Da:	3.4
IP(EA), eV:	-8.38(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-bromo-2-(2,3-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1NC2=NC=C(C(=N2)NC3=CC=CC=C3NS(=O)(=O)C)F

DOS

IR

Vibrations