2HJ

4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide

Created:	2013-10-22
Last modified:	2014-02-19

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1 entries where 2HJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	18

2D diagram of 2HJ

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Chemical Component Summary
Name	4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide
Systematic Name (OpenEye OEToolkits)	4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-pyridin-3-yl-benzamide
Formula	C₂₃ H₂₅ N₃ O₃ S
Molecular Weight	423.528
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cccnc1)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)C(C)(C)C
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3
Canonical SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3
InChI	InChI	1.03	InChI=1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)
InChIKey	InChI	1.03	NGQPRVWTFNBUHA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB16761
Name	STF-31
Groups	experimental
Synonyms	STF31 STF 31 STF-31
CAS number	724741-75-7

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3105156
PubChem	984333
ChEMBL	CHEMBL3105156

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