Geometry & MOs

Info

ID:	132948
PubChem CID:	51450273
Reduced:	ClSN2O3H12C15 (1)
Stoich.:	ABC2D3E12F15 (1)
Weight, g/mol:	460.076279
ΔH_f, kcal/mol:	-28.77
Dipole, Da:	1.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.813846
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-sulfonamide

Drug info:

PubChemData

Smile

COC(=O)[C@H]1[C@H](C(=C(N=C1[O-])SC)C#N)C2=CC=CC=C2Cl

DOS

IR

Vibrations