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4IQ

Summary
Name:4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
Formula:C19 H25 N3 O4 S2
Formal charge:0
Formula weight:423.55 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H25N3O4S2/c1-16-2-4-18(5-3-16)14-21-12-13-27(23,24)22(15-21)11-10-17-6-8-19(9-7-17)28(20,25)26/h2-9H,10-15H2,1H3,(H2,20,25,26)
InChIKeyInChI1.03RGMYFIVOQGMVRR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S](N)(=O)=O)C2)cc1
SMILESCACTVS3.385Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S](N)(=O)=O)C2)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1)CN2CCS(=O)(=O)N(C2)CCc3ccc(cc3)S(=O)(=O)N
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1)CN2CCS(=O)(=O)N(C2)CCc3ccc(cc3)S(=O)(=O)N

221051

PDB entries from 2024-06-12

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