K45

4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide

Created:2019-04-18
Last modified:  2020-05-13

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count51
Aromatic Bond Count12
2D diagram of K45

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Chemical Component Summary

Name4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
Systematic Name (OpenEye OEToolkits)4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
FormulaC19 H23 N3 O3 S
Molecular Weight373.469
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN1CCN(C[CH]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
SMILESOpenEye OEToolkits2.0.7CN1CCN(CC1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N
Canonical SMILESCACTVS3.385 CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C19H23N3O3S/c1-21-11-12-22(14-17(21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)26(20,24)25/h2-10,17H,11-14H2,1H3,(H2,20,24,25)/t17-/m0/s1
InChIKeyInChI1.03 NNDPMPAUZZKJMK-KRWDZBQOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4159634
PubChem 145959374
ChEMBL CHEMBL4159634