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F4T

Summary
Name:methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate
Formula:C21 H26 N2 O5 S
Formal charge:0
Formula weight:418.507 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H26N2O5S/c1-27-17-8-10-18(11-9-17)29(25,26)22-19-15-16(21(24)28-2)7-12-20(19)23-13-5-3-4-6-14-23/h7-12,15,22H,3-6,13-14H2,1-2H3
InChIKeyInChI1.03KUHNIQWJBKIEFH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(OC)cc3)c1
SMILESCACTVS3.385COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(OC)cc3)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6COc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2N3CCCCCC3)C(=O)OC
SMILESOpenEye OEToolkits2.0.6COc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2N3CCCCCC3)C(=O)OC

218853

PDB entries from 2024-04-24

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