Geometry & MOs

Info

ID:	70331
PubChem CID:	48413201
Reduced:	ClSN2O4C16H19 (1)
Stoich.:	ABC2D4E16F19 (1)
Weight, g/mol:	335.130363
ΔH_f, kcal/mol:	-87.41
Dipole, Da:	2.72
IP(EA), eV:	-9.02(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-but-3-ynylpiperazin-1-yl)sulfonyl-2-methylbenzamide

Drug info:

PubChemData

Smile

COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations