0T0

3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide

Created:2012-05-24
Last modified:  2012-10-05

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count0
Bond Count43
Aromatic Bond Count12
2D diagram of 0T0

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Chemical Component Summary

Name3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide
Systematic Name (OpenEye OEToolkits)3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-benzamide
FormulaC17 H18 N2 O3 S
Molecular Weight330.401
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
SMILESCACTVS3.370CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
SMILESOpenEye OEToolkits1.7.6CNC(=O)c1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2
Canonical SMILESCACTVS3.370 CNC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
Canonical SMILESOpenEye OEToolkits1.7.6 CNC(=O)c1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2
InChIInChI1.03 InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyInChI1.03 PBBCJGRZQLBCCD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2172072
PubChem 1217101
ChEMBL CHEMBL2172072