Geometry & MOs

Info

ID:	356120
PubChem CID:	127291156
Reduced:	ClO3N4C18H23 (1)
Stoich.:	AB3C4D18E23 (1)
Weight, g/mol:	381.172228
ΔH_f, kcal/mol:	-112.35
Dipole, Da:	5.19
IP(EA), eV:	-9.61(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2,5-dimethylphenyl)sulfonyl-N-(oxan-3-yl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CCCN(CC1=NC(=O)C2=C(N1)C=C(C=C2)Cl)C(=O)NC3CCCOC3

DOS

IR

Vibrations