butyl 3-(butylamino)-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoyl-benzoate

Systemtic Name: butyl 3-(butylamino)-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoyl-benzoate Openeye Name: butyl 3-(butylamino)-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoyl-benzoate CAS Name: 3-(butylamino)-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid butyl ester IUPAC Name: butyl 3-(butylamino)-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoate Traditional Name: 3-(butylamino)-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoyl-benzoic acid butyl ester Formula: C21H28N2O5S MolecularWeight: 425.553229

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=C(C(=CC(=C1)C(=O)OCCCC)S(=O)(=O)N)OC2=CC=CC=C2

Isomeric SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=C(C=C(C=C2S(=O)(=O)N)C(=O)OCCCC)NCCCC)[2H])[2H]

InChI

InChI=1S/C21H28N2O5S/c1-3-5-12-23-18-14-16(21(24)27-13-6-4-2)15-19(29(22,25)26)20(18)28-17-10-8-7-9-11-17/h7-11,14-15,23H,3-6,12-13H2,1-2H3,(H2,22,25,26)/i7D,8D,9D,10D,11D