Geometry & MOs

Info

ID:	219499
PubChem CID:	85148763
Reduced:	SO3N5C28H31 (1)
Stoich.:	AB3C5D28E31 (1)
Weight, g/mol:	517.180205
ΔH_f, kcal/mol:	-15.9
Dipole, Da:	8.93
IP(EA), eV:	-7.98(-2.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]phenyl]-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1CC2CN1CCN3C(=O)C4=C(S3)C(=CC=C4)C5C(=O)N=C6C=CC(=C(C6=N5)O2)CN7CCCCC7

DOS

IR

Vibrations