Geometry & MOs

Info

ID:	161294
PubChem CID:	57391278
Reduced:	SCl2F3N5O7C39H52 (1)
Stoich.:	AB2C3D5E7F39G52 (1)
Weight, g/mol:	502.06742
ΔH_f, kcal/mol:	-404.77
Dipole, Da:	30.55
IP(EA), eV:	-8.57(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[4-(5-bromopyridin-2-yl)piperazin-1-yl]-3-oxopropyl]naphthalene-1-sulfonamide

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCC(CC5)CNCCCC[N+](C)(C)C)Cl)C.C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations