70Q

3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

Created:	2016-08-08
Last modified:	2017-02-08

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	18

2D diagram of 70Q

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Chemical Component Summary
Name	3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-(dimethylsulfamoyl)phenyl]-4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxamide
Formula	C₂₄ H₂₂ N₄ O₄ S
Molecular Weight	462.521
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(C(Nc1cccc(S(=O)(=O)N(C)C)c1)=O)=NN(C(c3ccccc23)=O)Cc4ccccc4
SMILES	CACTVS	3.385	CN(C)[S](=O)(=O)c1cccc(NC(=O)C2=NN(Cc3ccccc3)C(=O)c4ccccc24)c1
SMILES	OpenEye OEToolkits	2.0.5	CN(C)S(=O)(=O)c1cccc(c1)NC(=O)C2=NN(C(=O)c3c2cccc3)Cc4ccccc4
Canonical SMILES	CACTVS	3.385	CN(C)[S](=O)(=O)c1cccc(NC(=O)C2=NN(Cc3ccccc3)C(=O)c4ccccc24)c1
Canonical SMILES	OpenEye OEToolkits	2.0.5	CN(C)S(=O)(=O)c1cccc(c1)NC(=O)C2=NN(C(=O)c3c2cccc3)Cc4ccccc4
InChI	InChI	1.03	InChI=1S/C24H22N4O4S/c1-27(2)33(31,32)19-12-8-11-18(15-19)25-23(29)22-20-13-6-7-14-21(20)24(30)28(26-22)16-17-9-4-3-5-10-17/h3-15H,16H2,1-2H3,(H,25,29)
InChIKey	InChI	1.03	OJXRUHXUBUPFDA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	4986091

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