A1IKH

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl-N,N-dimethyl-4-pyrrolidin-1-yl-benzenesulfonamide

Created:2024-08-12
Last modified:  2025-03-05

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count70
Aromatic Bond Count12
2D diagram of A1IKH

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Chemical Component Summary

Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl-N,N-dimethyl-4-pyrrolidin-1-yl-benzenesulfonamide
Synonyms3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl]-N,N-dimethyl-4-(1-pyrrolidinyl)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)3-[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl-~{N},~{N}-dimethyl-4-pyrrolidin-1-yl-benzenesulfonamide
FormulaC25 H34 N4 O3 S
Molecular Weight470.627
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN(C)[S](=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)N3CCN(CC3)c4cccc(C)c4C
SMILESOpenEye OEToolkits2.0.7Cc1cccc(c1C)N2CCN(CC2)C(=O)c3cc(ccc3N4CCCC4)S(=O)(=O)N(C)C
Canonical SMILESCACTVS3.385 CN(C)[S](=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)N3CCN(CC3)c4cccc(C)c4C
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cccc(c1C)N2CCN(CC2)C(=O)c3cc(ccc3N4CCCC4)S(=O)(=O)N(C)C
InChIInChI1.06 InChI=1S/C25H34N4O3S/c1-19-8-7-9-23(20(19)2)28-14-16-29(17-15-28)25(30)22-18-21(33(31,32)26(3)4)10-11-24(22)27-12-5-6-13-27/h7-11,18H,5-6,12-17H2,1-4H3
InChIKeyInChI1.06 VRSJAHQGJHDACS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 2440433
ChEMBL CHEMBL1385076
ChEBI CHEBI:93272