Geometry & MOs

Info

ID:	71269
PubChem CID:	48414548
Reduced:	SN3O3C22H29 (1)
Stoich.:	AB3C3D22E29 (1)
Weight, g/mol:	417.133397
ΔH_f, kcal/mol:	-40.64
Dipole, Da:	4.38
IP(EA), eV:	-8.87(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)/C=C/C3=CC=CC=C3

DOS

IR

Vibrations