F5V

N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide

Created: 2018-03-01
Last modified:  2018-05-02

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count52
Aromatic Bond Count17
2D diagram of F5V
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Chemical Component Summary

NameN-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinolin-4-yl]phenyl]methanesulfonamide
FormulaC21 H20 N4 O3 S
Molecular Weight408.474
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cn1cc(cn1)c3cc2C(=CN(C(c2cc3)=O)C)c4cc(ccc4)NS(=O)(C)=O
SMILESCACTVS3.385Cn1cc(cn1)c2ccc3C(=O)N(C)C=C(c4cccc(N[S](C)(=O)=O)c4)c3c2
SMILESOpenEye OEToolkits2.0.6Cn1cc(cn1)c2ccc3c(c2)C(=CN(C3=O)C)c4cccc(c4)NS(=O)(=O)C
Canonical SMILESCACTVS3.385 Cn1cc(cn1)c2ccc3C(=O)N(C)C=C(c4cccc(N[S](C)(=O)=O)c4)c3c2
Canonical SMILESOpenEye OEToolkits2.0.6 Cn1cc(cn1)c2ccc3c(c2)C(=CN(C3=O)C)c4cccc(c4)NS(=O)(=O)C
InChIInChI1.03 InChI=1S/C21H20N4O3S/c1-24-13-20(15-5-4-6-17(9-15)23-29(3,27)28)19-10-14(7-8-18(19)21(24)26)16-11-22-25(2)12-16/h4-13,23H,1-3H3
InChIKeyInChI1.03 XUAJCFLNMSRSIO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4227902
PubChem 118021720
ChEMBL CHEMBL4227902