33T

3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide

Created: 2009-05-11
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count51
Aromatic Bond Count12
2D diagram of 33T
Toggle HydrogenToggle Labels

Chemical Component Summary

Name3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
Systematic Name (OpenEye OEToolkits)3-chloro-4-[(1S,2R,4S)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-piperazin-1-yl]sulfonyl-benzamide
FormulaC19 H18 Cl F4 N3 O3 S
Molecular Weight479.876
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(N)c1ccc(c(Cl)c1)S(=O)(=O)N3C(CN(c2c(cc(F)cc2)C(F)(F)F)CC3)C
SMILESCACTVS3.341C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(F)F
SMILESOpenEye OEToolkits1.5.0CC1CN(CCN1S(=O)(=O)c2ccc(cc2Cl)C(=O)N)c3ccc(cc3C(F)(F)F)F
Canonical SMILESCACTVS3.341 C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@@H]1C[N@](CC[N@@]1S(=O)(=O)c2ccc(cc2Cl)C(=O)N)c3ccc(cc3C(F)(F)F)F
InChIInChI1.03 InChI=1S/C19H18ClF4N3O3S/c1-11-10-26(16-4-3-13(21)9-14(16)19(22,23)24)6-7-27(11)31(29,30)17-5-2-12(18(25)28)8-15(17)20/h2-5,8-9,11H,6-7,10H2,1H3,(H2,25,28)/t11-/m1/s1
InChIKeyInChI1.03 OMWNFYWEMXUREB-LLVKDONJSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL550175
PubChem 44160268
ChEMBL CHEMBL550175