Geometry & MOs

Info

ID:	243170
PubChem CID:	99216376
Reduced:	ClN2S2O4C20H23 (1)
Stoich.:	AB2C2D4E20F23 (1)
Weight, g/mol:	432.154135
ΔH_f, kcal/mol:	-121.57
Dipole, Da:	4.71
IP(EA), eV:	-8.9(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-N-(4-methylphenyl)-N-[3-oxo-3-(1,4-thiazepan-4-yl)propyl]benzenesulfonamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N2CCCSCC2)S(=O)(=O)NCC3=CC=C(C=C3)Cl

DOS

IR

Vibrations