K67

N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)

Created:2015-06-04
Last modified:  2016-05-25

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count0
Bond Count73
Aromatic Bond Count23
2D diagram of K67

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Chemical Component Summary

NameN,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
Systematic Name (OpenEye OEToolkits)4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxidanylidenepropyl)naphthalen-1-yl]benzenesulfonamide
FormulaC29 H30 N2 O7 S2
Molecular Weight582.688
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(Nc2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc3)OCC)c4ccc(cc4)OCC
SMILESCACTVS3.385CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24
SMILESOpenEye OEToolkits1.9.2CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C
Canonical SMILESCACTVS3.385 CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24
Canonical SMILESOpenEye OEToolkits1.9.2 CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C
InChIInChI1.03 InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3
InChIKeyInChI1.03 VUIVGOOWLHGDPZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 119057445
ChEMBL CHEMBL3948237