QN2

N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]

Created:	2007-08-03
Last modified:	2011-06-04

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1 entries where QN2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	2
Bond Count	74
Aromatic Bond Count	24

2D diagram of QN2

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Chemical Component Summary
Name	N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]
Systematic Name (OpenEye OEToolkits)	N-[(4-iodophenyl)methyl]-N-[(3S,4S)-4-[(4-iodophenyl)methyl-(phenylsulfonyl)amino]pyrrolidin-3-yl]benzenesulfonamide
Formula	C₃₀ H₂₉ I₂ N₃ O₄ S₂
Molecular Weight	813.508
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N(C3C(N(Cc1ccc(I)cc1)S(=O)(=O)c2ccccc2)CNC3)Cc4ccc(I)cc4)c5ccccc5
SMILES	CACTVS	3.341	Ic1ccc(CN([CH]2CNC[CH]2N(Cc3ccc(I)cc3)[S](=O)(=O)c4ccccc4)[S](=O)(=O)c5ccccc5)cc1
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)I)C3CNCC3N(Cc4ccc(cc4)I)S(=O)(=O)c5ccccc5
Canonical SMILES	CACTVS	3.341	Ic1ccc(CN([C@H]2CNC[C@@H]2N(Cc3ccc(I)cc3)[S](=O)(=O)c4ccccc4)[S](=O)(=O)c5ccccc5)cc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)I)[C@H]3CNC[C@@H]3N(Cc4ccc(cc4)I)S(=O)(=O)c5ccccc5
InChI	InChI	1.03	InChI=1S/C30H29I2N3O4S2/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28/h1-18,29-30,33H,19-22H2/t29-,30-/m0/s1
InChIKey	InChI	1.03	ALNICVDMFYPVLU-KYJUHHDHSA-N

Related Resource References

Resource Name	Reference
PubChem	24764432
ChEMBL	CHEMBL1196708

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