Geometry & MOs

Info

ID:	242980
PubChem CID:	99214734
Reduced:	SO2N6C22H30 (1)
Stoich.:	AB2C6D22E30 (1)
Weight, g/mol:	445.203528
ΔH_f, kcal/mol:	-30.9
Dipole, Da:	7.88
IP(EA), eV:	-8.29(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1C[C@@H](CN(C1)C2=CC=C(C=C2)CNC(=O)N3CCN(CC3)CC4=CSC=N4)C(=O)N

DOS

IR

Vibrations