AL5

THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE)

Created:1999-07-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count0
Bond Count36
Aromatic Bond Count11
2D diagram of AL5

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Chemical Component Summary

NameTHIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE)
SynonymsAL5917
Systematic Name (OpenEye OEToolkits)N-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide
FormulaC12 H14 N2 O4 S3
Molecular Weight346.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c1sc(cc1)S(=O)(=O)NCc2ccc(cc2)C)N
SMILESCACTVS3.341Cc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)=O)cc1
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N
Canonical SMILESCACTVS3.341 Cc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)=O)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1ccc(cc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
InChIKeyInChI1.03 GUNRMHMEAWSZQE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07363 
NameTHIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE)
Groups experimental
SynonymsTHIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE)

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Carbonic anhydrase 2MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVS...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 444607