Geometry & MOs

Info

ID:	81092
PubChem CID:	49854343
Reduced:	ClSO5N6C24H27 (1)
Stoich.:	ABC5D6E24F27 (1)
Weight, g/mol:	499.01253
ΔH_f, kcal/mol:	-111.49
Dipole, Da:	2.3
IP(EA), eV:	-8.69(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-bromo-2-[2-(difluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1OCC(=O)N2CCC2)NC3=NC=C(C(=N3)NC4=C(C=C(C=C4)OC)NS(=O)(=O)C)Cl

DOS

IR

Vibrations