Geometry & MOs

Info

ID:	161488
PubChem CID:	57391792
Reduced:	ClSN3O3C28H30 (1)
Stoich.:	ABC3D3E28F30 (1)
Weight, g/mol:	497.159612
ΔH_f, kcal/mol:	-68.23
Dipole, Da:	3.5
IP(EA), eV:	-8.94(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[(1S,3R,4R)-4-amino-3-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

C1CN(C[C@@H]1OC2=CC=C(C=C2)Cl)CC3=CC=C(C=C3)CCNCCC4=C5C(=C(C=C4)O)NC(=O)S5

DOS

IR

Vibrations