Geometry & MOs

Info

ID:

440242

PubChem CID:

135230173

Reduced:

BrS2N3O4C31H38 (1)

Stoich.:

AB2C3D4E31F38 (1)

Weight, g/mol:

1289.421649

ΔHf, kcal/mol:

-94.82

Dipole, Da:

2.89

IP(EA), eV:

 -8.97(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-[(4-chlorophenyl)methyl]-1-N-[[2-[[[4-[[4-[(4-chlorophenyl)methyl-cyclopentylsulfamoyl]phenyl]sulfonyl-[[2-(methylamino)pyrimidin-4-yl]methyl]amino]cyclohexyl]amino]methylamino]pyrimidin-4-yl]methyl]-1-N-(cyclohexylmethyl)-4-N-cyclopentylbenzene-1,4-disulfonamide

Drug info:

PubChemData

Smile

C1CCC(C1)N(CC2=CC(=CC=C2)Br)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N(CC4CCNCC4)CC5=CC=CC=C5

DOS

IR

Vibrations