WOW

2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile

Created: 2009-10-23
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count51
Aromatic Bond Count12
2D diagram of WOW
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Chemical Component Summary

Name2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile
Systematic Name (OpenEye OEToolkits)2-chloro-4-[(2-methylphenyl)methyl-[(1S,3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzenecarbonitrile
FormulaC20 H22 Cl N3 O2 S
Molecular Weight403.926
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs11.02O=S(=O)(N3CCC(N(c1ccc(C#N)c(Cl)c1)Cc2ccccc2C)C3)C
SMILESCACTVS3.352Cc1ccccc1CN([CH]2CCN(C2)[S](C)(=O)=O)c3ccc(C#N)c(Cl)c3
SMILESOpenEye OEToolkits1.7.0Cc1ccccc1CN(c2ccc(c(c2)Cl)C#N)C3CCN(C3)S(=O)(=O)C
Canonical SMILESCACTVS3.352 Cc1ccccc1CN([C@H]2CCN(C2)[S](C)(=O)=O)c3ccc(C#N)c(Cl)c3
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1ccccc1CN(c2ccc(c(c2)Cl)C#N)[C@H]3CC[N@@](C3)S(=O)(=O)C
InChIInChI1.03 InChI=1S/C20H22ClN3O2S/c1-15-5-3-4-6-17(15)13-24(18-8-7-16(12-22)20(21)11-18)19-9-10-23(14-19)27(2,25)26/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1
InChIKeyInChI1.03 OTRAFCFYTZJLKH-IBGZPJMESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL601500
PubChem 16661548
ChEMBL CHEMBL601500