Geometry & MOs

Info

ID:	155366
PubChem CID:	56352966
Reduced:	BrSO3N5C18H24 (1)
Stoich.:	ABC3D5E18F24 (1)
Weight, g/mol:	460.189275
ΔH_f, kcal/mol:	-59.67
Dipole, Da:	6.49
IP(EA), eV:	-9.46(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(benzenesulfonyl)piperazin-1-yl]-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]butane-1,4-dione

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC(CC1)N2C=NC=N2)NS(=O)(=O)C3=CC=C(C=C3)Br

DOS

IR

Vibrations