Geometry & MOs

Info

ID:	67895
PubChem CID:	46507381
Reduced:	SN2O3C26H28 (1)
Stoich.:	AB2C3D26E28 (1)
Weight, g/mol:	448.182064
ΔH_f, kcal/mol:	-81.26
Dipole, Da:	5.53
IP(EA), eV:	-8.95(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-tert-butylphenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)N2C(=O)N(C3=CC=CC=C3S2(=O)=O)CC4=CC=C(C=C4)C(C)(C)C

DOS

IR

Vibrations