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RRP

Summary
Name:3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
Formula:C20 H19 Cl N4 O3 S2
Formal charge:0
Formula weight:462.973 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzenecarboximidamide
OpenEye OEToolkits1.5.03-[[(4S)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-piperazin-1-yl]methyl]benzenecarboximidamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2N(Cc1cc(C(=[N@H])N)ccc1)CCN(C2)S(=O)(=O)c4sc3cc(Cl)ccc3c4
SMILES_CANONICALCACTVS3.341NC(=N)c1cccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)c1
SMILESCACTVS3.341NC(=N)c1cccc(CN2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc(c1)C(=N)N)CN2CC[N@@](CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)C(=N)N)CN2CCN(CC2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl
InChIInChI1.03InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)
InChIKeyInChI1.03PRMSFVUWLBPPLY-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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