Geometry & MOs

Info

ID:	81571
PubChem CID:	49854876
Reduced:	ClSO5N6C27H35 (1)
Stoich.:	ABC5D6E27F35 (1)
Weight, g/mol:	523.0525
ΔH_f, kcal/mol:	-133.69
Dipole, Da:	11.9
IP(EA), eV:	-8.09(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)OCCCN4CCCCC4)OC)NS(=O)(=O)C

DOS

IR

Vibrations