Geometry & MOs

Info

ID:	156425
PubChem CID:	56370537
Reduced:	BrNSO3C19H22 (1)
Stoich.:	ABCD3E19F22 (1)
Weight, g/mol:	481.05586
ΔH_f, kcal/mol:	-94.28
Dipole, Da:	4.16
IP(EA), eV:	-9.38(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-bromophenyl)sulfonyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methylpropanamide

Drug info:

PubChemData

Smile

CC(CNC(=O)C(C)(C)S(=O)(=O)C1=CC=C(C=C1)Br)C2=CC=CC=C2

DOS

IR

Vibrations