[4-[[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [4-[[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [4-[[(4-bromophenyl)carbamoyl-isobutyl-amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [4-[[[(4-bromoanilino)-oxomethyl]-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [4-[[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [4-[[(4-bromophenyl)carbamoyl-isobutyl-amino]methyl]phenyl] ester Formula: C20H25BrN2O4S MolecularWeight: 469.3925

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)OC1=CC=C(C=C1)CN(CC(C)C)C(=O)NC2=CC=C(C=C2)Br

Isomeric SMILES

CCS(=O)(=O)OC1=CC=C(C=C1)CN(CC(C)C)C(=O)NC2=CC=C(C=C2)Br

InChI

InChI=1S/C20H25BrN2O4S/c1-4-28(25,26)27-19-11-5-16(6-12-19)14-23(13-15(2)3)20(24)22-18-9-7-17(21)8-10-18/h5-12,15H,4,13-14H2,1-3H3,(H,22,24)