Geometry & MOs

Info

ID:	139712
PubChem CID:	52583976
Reduced:	ClSN3O3C24H31 (1)
Stoich.:	ABC3D3E24F31 (1)
Weight, g/mol:	475.169641
ΔH_f, kcal/mol:	-76.25
Dipole, Da:	8.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.977158
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-(benzenesulfonyl)-N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

C1CC[NH+](C1)[C@@H](CNC(=O)[C@H]2CCCN(C2)S(=O)(=O)C3=CC=CC=C3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations