4QQ

4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide

Created:	2016-12-06
Last modified:	2016-12-14

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1 entries where 4QQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	12

2D diagram of 4QQ

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Chemical Component Summary
Name	4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide
Systematic Name (OpenEye OEToolkits)	4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxidanylidene-3-piperidin-1-yl-propyl]benzenecarboximidamide
Formula	C₂₂ H₂₈ N₄ O₃ S
Molecular Weight	428.548
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S(=O)(=O)(c1ccc(cc1)C)NC(C(N2CCCCC2)=O)Cc3ccc(cc3)\C(=N)N
SMILES	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(\c1ccc(cc1)C[C@@H](C(=O)N2CCCCC2)NS(=O)(=O)c3ccc(cc3)C)/N
InChI	InChI	1.03	InChI=1S/C22H28N4O3S/c1-16-5-11-19(12-6-16)30(28,29)25-20(22(27)26-13-3-2-4-14-26)15-17-7-9-18(10-8-17)21(23)24/h5-12,20,25H,2-4,13-15H2,1H3,(H3,23,24)/t20-/m0/s1
InChIKey	InChI	1.03	PMAVBGMUJOOBHN-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
PubChem	445429

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