Geometry & MOs

Info

ID:	185328
PubChem CID:	77286861
Reduced:	O2N3C22H23 (1)
Stoich.:	A2B3C22D23 (1)
Weight, g/mol:	529.261043
ΔH_f, kcal/mol:	-25.22
Dipole, Da:	1.01
IP(EA), eV:	-8.49(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-acetyl-1-(3-tert-butyl-4-methoxyphenyl)sulfonyl-N-[(4-propan-2-ylphenyl)methyl]piperazine-2-carboxamide

Drug info:

PubChemData

Smile

C1CN(C2(C1NCC2)C3=CNC4=CC=CC=C43)C(=O)OCC5=CC=CC=C5

DOS

IR

Vibrations