J74

4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide

Created:	2010-03-18
Last modified:	2011-06-04

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1 entries where J74 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of J74

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Chemical Component Summary
Name	4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-[2-[(6-chloro-5-nitro-pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
Formula	C₁₂ H₁₂ Cl N₅ O₄ S
Molecular Weight	357.773
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1ccc(cc1)CCNc2ncnc(Cl)c2[N+]([O-])=O
SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(CCNc2ncnc(Cl)c2[N+]([O-])=O)cc1
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1CCNc2c(c(ncn2)Cl)[N+](=O)[O-])S(=O)(=O)N
Canonical SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(CCNc2ncnc(Cl)c2[N+]([O-])=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1CCNc2c(c(ncn2)Cl)[N+](=O)[O-])S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C12H12ClN5O4S/c13-11-10(18(19)20)12(17-7-16-11)15-6-5-8-1-3-9(4-2-8)23(14,21)22/h1-4,7H,5-6H2,(H2,14,21,22)(H,15,16,17)
InChIKey	InChI	1.03	XPZIHQXLSDNLNB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	49859742

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