J75

4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide

Created:	2010-04-22
Last modified:	2021-03-01

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1 entries where J75 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	18

2D diagram of J75

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Chemical Component Summary
Name	4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide
Synonyms	4-{[N-(6-benzylamino-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-[[[5-nitro-6-(phenylmethylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
Formula	C₁₈ H₁₈ N₆ O₄ S
Molecular Weight	414.438
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1ccc(cc1)CNc3ncnc(NCc2ccccc2)c3[N+]([O-])=O
SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CNc2c(c(ncn2)NCc3ccc(cc3)S(=O)(=O)N)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CNc2c(c(ncn2)NCc3ccc(cc3)S(=O)(=O)N)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)
InChIKey	InChI	1.03	NWXVSHBDWSMVNZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1233727
PubChem	46916277
ChEMBL	CHEMBL1233727

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