Geometry & MOs

Info

ID:	64065
PubChem CID:	29195976
Reduced:	ClSN4O4H21C22 (1)
Stoich.:	ABC4D4E21F22 (1)
Weight, g/mol:	449.214841
ΔH_f, kcal/mol:	-27.24
Dipole, Da:	5.46
IP(EA), eV:	-8.92(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]adamantane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)N=C2N(C(=O)[C@@H](S2)CC(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl)C4CC4

DOS

IR

Vibrations