Geometry & MOs

Info

ID:	243546
PubChem CID:	99226731
Reduced:	ClS2N3O5H14C17 (1)
Stoich.:	AB2C3D5E14F17 (1)
Weight, g/mol:	461.162057
ΔH_f, kcal/mol:	-62.56
Dipole, Da:	4.09
IP(EA), eV:	-9.36(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(5-methoxy-2-nitrophenyl)methanone

Drug info:

PubChemData

Smile

CCN(C1=NC2=C(S1)C=CC(=C2)Cl)C(=O)C3=CC(=CC(=C3)S(=O)(=O)C)[N+](=O)[O-]

DOS

IR

Vibrations