Geometry & MOs

Info

ID:	70345
PubChem CID:	48413218
Reduced:	BrSN2O3C15H19 (1)
Stoich.:	ABC2D3E15F19 (1)
Weight, g/mol:	365.140927
ΔH_f, kcal/mol:	-39.44
Dipole, Da:	7.01
IP(EA), eV:	-8.64(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-(4-but-3-ynylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Br)S(=O)(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations