Geometry & MOs

Info

ID:	245225
PubChem CID:	99437950
Reduced:	SO2N5C22H25 (1)
Stoich.:	AB2C5D22E25 (1)
Weight, g/mol:	444.183127
ΔH_f, kcal/mol:	-10.67
Dipole, Da:	3.33
IP(EA), eV:	-8.78(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-methylphenyl)-4-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC(=O)N2CCN(CC2)C(=O)/C=C/C3=C(N=C4N3C=C(S4)C)C

DOS

IR

Vibrations