Geometry & MOs

Info

ID:	152973
PubChem CID:	56312077
Reduced:	SN4O5C24H32 (1)
Stoich.:	AB4C5D24E32 (1)
Weight, g/mol:	449.158469
ΔH_f, kcal/mol:	-172.03
Dipole, Da:	5.73
IP(EA), eV:	-8.68(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CCC(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations