2TG

5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine

Created: 2014-01-29
Last modified:  2014-07-30

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count2
Bond Count54
Aromatic Bond Count12
2D diagram of 2TG
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Chemical Component Summary

Name5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine
Systematic Name (OpenEye OEToolkits)5-[(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazin-1-yl]sulfonylpyridin-2-amine
FormulaC19 H20 F3 N5 O3 S2
Molecular Weight487.519
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=N)C(F)(F)F)CC3
SMILESCACTVS3.385CC#C[CH]1CN(CCN1c2ccc(cc2)[S](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3
SMILESOpenEye OEToolkits1.7.6CC#CC1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(=O)c3ccc(nc3)N
Canonical SMILESCACTVS3.385 CC#C[C@H]1CN(CCN1c2ccc(cc2)[S@](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3
Canonical SMILESOpenEye OEToolkits1.7.6 CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(=O)c3ccc(nc3)N
InChIInChI1.03 InChI=1S/C19H20F3N5O3S2/c1-2-3-15-13-26(32(29,30)17-8-9-18(23)25-12-17)10-11-27(15)14-4-6-16(7-5-14)31(24,28)19(20,21)22/h4-9,12,15,24H,10-11,13H2,1H3,(H2,23,25)/t15-,31-/m0/s1
InChIKeyInChI1.03 ULWPZVFGWXVNBJ-IWAYBZMOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3238303
PubChem 90065461
ChEMBL CHEMBL3238303