Geometry & MOs

Info

ID:	81373
PubChem CID:	49854656
Reduced:	BrClSO2N5H15C17 (1)
Stoich.:	ABCD2E5F15G17 (1)
Weight, g/mol:	497.02879
ΔH_f, kcal/mol:	1.79
Dipole, Da:	3.54
IP(EA), eV:	-8.86(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-bromo-2-(2-ethylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide;hydrochloride

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1=CC=CC=C1NC2=NC(=NC=C2Br)NC3=CC=CC=C3Cl

DOS

IR

Vibrations