Geometry & MOs

Info

ID:	44558
PubChem CID:	10504056
Reduced:	NSO2C29H31 (1)
Stoich.:	ABC2D29E31 (1)
Weight, g/mol:	457.111457
ΔH_f, kcal/mol:	-1.75
Dipole, Da:	6.59
IP(EA), eV:	-8.93(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[[(4-chlorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate

Drug info:

PubChemData

Smile

C[C@H]1C[C@@]2(CN([C@H]([C@@H]2C=C1)CC3=CC=CC=C3)CC4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

DOS

IR

Vibrations