Geometry & MOs

Info

ID:	81091
PubChem CID:	49854342
Reduced:	ClSN5O6C21H24 (1)
Stoich.:	ABC5D6E21F24 (1)
Weight, g/mol:	546.145217
ΔH_f, kcal/mol:	-161.4
Dipole, Da:	5.76
IP(EA), eV:	-8.23(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[2-[3-[2-(azetidin-1-yl)-2-oxoethoxy]-2-methylanilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations