2KG

(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one

Created: 2013-11-18
Last modified:  2014-03-26

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count1
Bond Count48
Aromatic Bond Count12
2D diagram of 2KG

Chemical Component Summary

Name(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one
Systematic Name (OpenEye OEToolkits)(4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-(3-methylsulfonylphenyl)azetidin-2-one
FormulaC19 H21 N O4 S
Molecular Weight359.439
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1cccc(c1)N3C(=O)C(C3c2ccccc2OC)(C)C)C
SMILESCACTVS3.385COc1ccccc1[CH]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C
SMILESOpenEye OEToolkits1.7.6CC1(C(N(C1=O)c2cccc(c2)S(=O)(=O)C)c3ccccc3OC)C
Canonical SMILESCACTVS3.385 COc1ccccc1[C@@H]2N(c3cccc(c3)[S](C)(=O)=O)C(=O)C2(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 CC1([C@@H](N(C1=O)c2cccc(c2)S(=O)(=O)C)c3ccccc3OC)C
InChIInChI1.03 InChI=1S/C19H21NO4S/c1-19(2)17(15-10-5-6-11-16(15)24-3)20(18(19)21)13-8-7-9-14(12-13)25(4,22)23/h5-12,17H,1-4H3/t17-/m0/s1
InChIKeyInChI1.03 JTEHJTAGXBHCOJ-KRWDZBQOSA-N

Related Resource References

Resource NameReference
PubChem 73330345