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FW3

Summary
Name:2-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine
Formula:C27 H28 Cl N3 O2 S2
Formal charge:0
Formula weight:526.113 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C27H28ClN3O2S2/c28-25-16-21(6-8-24(25)22-4-2-1-3-5-22)18-29-13-10-20-11-14-31(15-12-20)35(32,33)23-7-9-26-27(17-23)34-19-30-26/h1-9,16-17,19-20,29H,10-15,18H2
InChIKeyInChI1.06VHVPHPDCJZMZGQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1cc(CNCCC2CCN(CC2)[S](=O)(=O)c3ccc4ncsc4c3)ccc1c5ccccc5
SMILESCACTVS3.385Clc1cc(CNCCC2CCN(CC2)[S](=O)(=O)c3ccc4ncsc4c3)ccc1c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)c2ccc(cc2Cl)CNCCC3CCN(CC3)S(=O)(=O)c4ccc5c(c4)scn5
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)c2ccc(cc2Cl)CNCCC3CCN(CC3)S(=O)(=O)c4ccc5c(c4)scn5

222415

數據於2024-07-10公開中

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