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A1AO9

Summary
Name:methyl 4-(5-fluoro-3-methyl-1-benzothiophene-2-sulfonamido)-3-(methanesulfonyl)benzoate
Formula:C18 H16 F N O6 S3
Formal charge:0
Formula weight:457.516 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl 4-(5-fluoro-3-methyl-1-benzothiophene-2-sulfonamido)-3-(methanesulfonyl)benzoate
OpenEye OEToolkits2.0.7methyl 4-[(5-fluoranyl-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonyl-benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(c1)S(C)(=O)=O
InChIInChI1.06InChI=1S/C18H16FNO6S3/c1-10-13-9-12(19)5-7-15(13)27-18(10)29(24,25)20-14-6-4-11(17(21)26-2)8-16(14)28(3,22)23/h4-9,20H,1-3H3
InChIKeyInChI1.06HQGLOZAWIWWMET-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)c1ccc(N[S](=O)(=O)c2sc3ccc(F)cc3c2C)c(c1)[S](C)(=O)=O
SMILESCACTVS3.385COC(=O)c1ccc(N[S](=O)(=O)c2sc3ccc(F)cc3c2C)c(c1)[S](C)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3S(=O)(=O)C)C(=O)OC)F
SMILESOpenEye OEToolkits2.0.7Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3S(=O)(=O)C)C(=O)OC)F

250059

PDB entries from 2026-03-04

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