Geometry & MOs

Info

ID:	309374
PubChem CID:	126545781
Reduced:	SN4O4C21H28 (1)
Stoich.:	AB4C4D21E28 (1)
Weight, g/mol:	418.167477
ΔH_f, kcal/mol:	-105.94
Dipole, Da:	3.98
IP(EA), eV:	-9.01(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1C)C)S(=O)(=O)N(CC2=CC=C(C=C2)C(=O)OC)C3=CN=CC=C3

DOS

IR

Vibrations