Geometry & MOs

Info

ID:	141107
PubChem CID:	52819692
Reduced:	SN4O6C22H25 (1)
Stoich.:	AB4C6D22E25 (1)
Weight, g/mol:	481.224657
ΔH_f, kcal/mol:	-110.12
Dipole, Da:	10.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.091963
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[1-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoyl]piperidin-4-yl]methyl]carbamate

Drug info:

PubChemData

Smile

CC(C)NC(=O)C1CCN(CC1)C(=C2C=CC(=NS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-])C=C2)[O-]

DOS

IR

Vibrations