Geometry & MOs

Info

ID:	144237
PubChem CID:	53336663
Reduced:	ClSO3N6C25H35 (1)
Stoich.:	ABC3D6E25F35 (1)
Weight, g/mol:	494.150302
ΔH_f, kcal/mol:	-64.82
Dipole, Da:	8.84
IP(EA), eV:	-8.23(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl)C(=O)N4CCC(CC4)N5CCCCC5

DOS

IR

Vibrations