Geometry & MOs

Info

ID:	136642
PubChem CID:	52077272
Reduced:	SCl2O3N4C22H22 (1)
Stoich.:	AB2C3D4E22F22 (1)
Weight, g/mol:	512.16489
ΔH_f, kcal/mol:	-39.47
Dipole, Da:	6.22
IP(EA), eV:	-9.3(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-2-[(4-methylphenyl)methylsulfonyl]-N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CN(C)[C@H](CNC(=O)C1=CN=C(N=C1Cl)S(=O)(=O)CC2=CC=CC=C2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations