3SN

N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide

Created: 2014-10-20
Last modified:  2015-01-14

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count62
Aromatic Bond Count12
2D diagram of 3SN
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Chemical Component Summary

NameN-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide
Systematic Name (OpenEye OEToolkits)N-cyclobutyl-N-[[4-(4-ethanoylpiperazin-1-yl)-2-fluoranyl-phenyl]methyl]benzenesulfonamide
FormulaC23 H28 F N3 O3 S
Molecular Weight445.55
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N4CCN(c1ccc(c(F)c1)CN(C2CCC2)S(=O)(=O)c3ccccc3)CC4)C
SMILESCACTVS3.385CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2
SMILESOpenEye OEToolkits1.9.2CC(=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(=O)(=O)c4ccccc4
Canonical SMILESCACTVS3.385 CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2
Canonical SMILESOpenEye OEToolkits1.9.2 CC(=O)N1CCN(CC1)c2ccc(c(c2)F)CN(C3CCC3)S(=O)(=O)c4ccccc4
InChIInChI1.03 InChI=1S/C23H28FN3O3S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)31(29,30)22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3
InChIKeyInChI1.03 PIGCNHMXDYACOO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3581529
PubChem 86346644
ChEMBL CHEMBL3581529