Geometry & MOs

Info

ID:	81379
PubChem CID:	49854662
Reduced:	BrSN5O5C20H22 (1)
Stoich.:	ABC5D5E20F22 (1)
Weight, g/mol:	483.01314
ΔH_f, kcal/mol:	-109.79
Dipole, Da:	7.47
IP(EA), eV:	-8.14(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC2=NC(=NC=C2Br)NC3=C(C=CC(=C3)OC)OC)NS(=O)(=O)C

DOS

IR

Vibrations