Geometry & MOs

Info

ID:	136641
PubChem CID:	52077185
Reduced:	ClSO3N5C21H31 (1)
Stoich.:	ABC3D5E21F31 (1)
Weight, g/mol:	492.078967
ΔH_f, kcal/mol:	-65.54
Dipole, Da:	27.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.846959
Charge, e:	0

Chem-info

IUPAC name:

2-benzylsulfonyl-4-chloro-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CCCCS(=O)(=O)C1=NC=C(C(=N1)Cl)C(=O)NC[C@H](C2=CC=C(C=C2)N(C)C)[NH+](C)C

DOS

IR

Vibrations