Geometry & MOs

Info

ID:	80631
PubChem CID:	49835627
Reduced:	ClSO3N4C22H29 (1)
Stoich.:	ABC3D4E22F29 (1)
Weight, g/mol:	450.06279
ΔH_f, kcal/mol:	-67.29
Dipole, Da:	6.04
IP(EA), eV:	-8.79(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3S)-3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C2=CC(=C(C=C2)S(=O)(=O)[C@H]3CC[C@@H](C3)C(=O)NC4(CC4)C#N)Cl

DOS

IR

Vibrations