Geometry & MOs

Info

ID:	64808
PubChem CID:	29204028
Reduced:	ClN2S2O5C21H24 (1)
Stoich.:	AB2C2D5E21F24 (1)
Weight, g/mol:	483.081517
ΔH_f, kcal/mol:	-149.76
Dipole, Da:	5.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.107677
Charge, e:	-1

Chem-info

IUPAC name:

[4-chloro-3-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]sulfonyl-(4-methylsulfonylphenyl)azanide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](CN(C1)C(=O)C2=C(C=CC(=C2)S(=O)(=O)[N-]C3=CC=C(C=C3)S(=O)(=O)C)Cl)C

DOS

IR

Vibrations