Geometry & MOs

Info

ID:	425409
PubChem CID:	135126211
Reduced:	SO2N4F5H19C28 (1)
Stoich.:	AB2C4D5E19F28 (1)
Weight, g/mol:	443.112662
ΔH_f, kcal/mol:	-175.5
Dipole, Da:	5.72
IP(EA), eV:	-9.57(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

Drug info:

PubChemData

Smile

C1[C@H]2[C@@H](OC[C@]2(N=C(S1)NC(=O)C3=CC=CC=C3)C4=C(C=CC(=C4)/C=C(/C5=NC=C(C=C5)C#N)\F)F)C(F)(F)F

DOS

IR

Vibrations