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RDR

Summary
Name:4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-HYDROXYETHYL)-1H-PYRROLO[3,2-C]PYRIDIN-2-YL]METHYL}PIPERAZIN-2-ONE
Formula:C22 H21 Cl N4 O4 S2
Formal charge:0
Formula weight:505.01 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-{[1-(2-hydroxyethyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]methyl}piperazin-2-one
OpenEye OEToolkits1.5.0(4S)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-(2-hydroxyethyl)pyrrolo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C3N(Cc2cc1cnccc1n2CCO)CCN(C3)S(=O)(=O)c5sc4cc(Cl)ccc4c5
SMILES_CANONICALCACTVS3.341OCCn1c(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)cc5cnccc15
SMILESCACTVS3.341OCCn1c(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)cc5cnccc15
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc2c1cc(s2)S(=O)(=O)[N@]3CCN(C(=O)C3)Cc4cc5cnccc5n4CCO)Cl
SMILESOpenEye OEToolkits1.5.0c1cc(cc2c1cc(s2)S(=O)(=O)N3CCN(C(=O)C3)Cc4cc5cnccc5n4CCO)Cl
InChIInChI1.03InChI=1S/C22H21ClN4O4S2/c23-17-2-1-15-10-22(32-20(15)11-17)33(30,31)26-6-5-25(21(29)14-26)13-18-9-16-12-24-4-3-19(16)27(18)7-8-28/h1-4,9-12,28H,5-8,13-14H2
InChIKeyInChI1.03NZNFLUOJACWZKX-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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