5DF

4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol

Created:2015-09-09
Last modified:  2016-01-13

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count42
Aromatic Bond Count18
2D diagram of 5DF

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Chemical Component Summary

Name4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol
Systematic Name (OpenEye OEToolkits)4-[6-azanyl-5-(4-methylsulfonylphenyl)pyridin-3-yl]phenol
FormulaC18 H16 N2 O3 S
Molecular Weight340.396
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc(cc1)O)c2cc(c(nc2)N)c3ccc(cc3)S(=O)(=O)C
SMILESCACTVS3.385C[S](=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(O)cc3
SMILESOpenEye OEToolkits1.9.2CS(=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(cc3)O
Canonical SMILESCACTVS3.385 C[S](=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(O)cc3
Canonical SMILESOpenEye OEToolkits1.9.2 CS(=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(cc3)O
InChIInChI1.03 InChI=1S/C18H16N2O3S/c1-24(22,23)16-8-4-13(5-9-16)17-10-14(11-20-18(17)19)12-2-6-15(21)7-3-12/h2-11,21H,1H3,(H2,19,20)
InChIKeyInChI1.03 XFEKSSMJINNJSX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3754283
PubChem 105539853
ChEMBL CHEMBL3754283