Geometry & MOs

Info

ID:	62179
PubChem CID:	26717890
Reduced:	SN2O5C25H32 (1)
Stoich.:	AB2C5D25E32 (1)
Weight, g/mol:	499.159949
ΔH_f, kcal/mol:	-168.48
Dipole, Da:	2.75
IP(EA), eV:	-8.66(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(E)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-tert-butyl-2-methoxybenzenesulfonamide

Drug info:

PubChemData

Smile

CC(C)(C)NS(=O)(=O)C1=C(C=CC(=C1)/C=C/C(=O)N2CCC[C@@H]2C3=CC=C(C=C3)OC)OC

DOS

IR

Vibrations