Geometry & MOs

Info

ID:	63256
PubChem CID:	26750373
Reduced:	SN2O4C22H28 (1)
Stoich.:	AB2C4D22E28 (1)
Weight, g/mol:	411.161663
ΔH_f, kcal/mol:	-131.45
Dipole, Da:	4.71
IP(EA), eV:	-9.06(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC(=CC=C3)OC

DOS

IR

Vibrations