Geometry & MOs

Info

ID:	138599
PubChem CID:	52392179
Reduced:	ClSO2N3C17H23 (1)
Stoich.:	ABC2D3E17F23 (1)
Weight, g/mol:	395.224263
ΔH_f, kcal/mol:	-25.51
Dipole, Da:	3.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781102
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]azepane-1-sulfonamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)S(=O)(=O)N(CC[NH+](C)C)CC2=CN=CC=C2)Cl

DOS

IR

Vibrations