BZW

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

Created:2017-11-02
Last modified:  2018-06-06

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count53
Aromatic Bond Count12
2D diagram of BZW

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Chemical Component Summary

Name4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
Systematic Name (OpenEye OEToolkits)4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
FormulaC20 H23 N3 O4 S
Molecular Weight401.479
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(=O)N1CCN(C[CH]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
SMILESOpenEye OEToolkits2.0.6CC(=O)N1CCN(CC1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N
Canonical SMILESCACTVS3.385 CC(=O)N1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(=O)N1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C20H23N3O4S/c1-15(24)23-12-11-22(14-18(23)13-16-5-3-2-4-6-16)20(25)17-7-9-19(10-8-17)28(21,26)27/h2-10,18H,11-14H2,1H3,(H2,21,26,27)/t18-/m0/s1
InChIKeyInChI1.03 YHSOVHWCSACWJK-SFHVURJKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4166970
PubChem 134158397
ChEMBL CHEMBL4166970