Geometry & MOs

Info

ID:	70366
PubChem CID:	48413248
Reduced:	BrNSO2C12H16 (1)
Stoich.:	ABCD2E12F16 (1)
Weight, g/mol:	402.133732
ΔH_f, kcal/mol:	-49.46
Dipole, Da:	5.03
IP(EA), eV:	-9.51(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-1-(1H-pyrazol-4-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine

Drug info:

PubChemData

Smile

CCCS(=O)(=O)NC1(CC1)C2=CC=C(C=C2)Br

DOS

IR

Vibrations