Geometry & MOs

Info

ID:	60344
PubChem CID:	26683850
Reduced:	S2N3O4C24H27 (1)
Stoich.:	A2B3C4D24E27 (1)
Weight, g/mol:	412.145678
ΔH_f, kcal/mol:	-102.11
Dipole, Da:	2.52
IP(EA), eV:	-9.0(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-cyanophenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N2CCC[C@@H]2C3=NC4=CC=CC=C4S3)S(=O)(=O)NC5CCCC5

DOS

IR

Vibrations