QN1

4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide

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

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1 entries where QN1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	84
Chiral Atom Count	2
Bond Count	88
Aromatic Bond Count	24

2D diagram of QN1

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Chemical Component Summary
Name	4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide
Systematic Name (OpenEye OEToolkits)	4-[[(3S,4S)-4-[(4-aminocarbonylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzamide
Formula	C₃₄ H₃₁ F₆ N₅ O₆ S₂
Molecular Weight	783.76
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N(C3C(N(Cc1ccc(cc1)C(F)(F)F)S(=O)(=O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccc(cc4)C(F)(F)F)c5ccc(C(=O)N)cc5
SMILES	CACTVS	3.341	NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[CH]3CNC[CH]3N(Cc4ccc(cc4)C(F)(F)F)[S](=O)(=O)c5ccc(cc5)C(N)=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CN(C2CNCC2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N)C(F)(F)F
Canonical SMILES	CACTVS	3.341	NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3N(Cc4ccc(cc4)C(F)(F)F)[S](=O)(=O)c5ccc(cc5)C(N)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CN([C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C34H31F6N5O6S2/c35-33(36,37)25-9-1-21(2-10-25)19-44(52(48,49)27-13-5-23(6-14-27)31(41)46)29-17-43-18-30(29)45(20-22-3-11-26(12-4-22)34(38,39)40)53(50,51)28-15-7-24(8-16-28)32(42)47/h1-16,29-30,43H,17-20H2,(H2,41,46)(H2,42,47)/t29-,30-/m0/s1
InChIKey	InChI	1.03	QVMBQAVVCRRZFT-KYJUHHDHSA-N

Related Resource References

Resource Name	Reference
PubChem	24764431
ChEMBL	CHEMBL1196544

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