[3-[[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[isobutyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[2-methylpropyl-[[4-(methylthio)anilino]-oxomethyl]amino]methyl]phenyl] ester IUPAC Name: [3-[[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[isobutyl-[[4-(methylthio)phenyl]carbamoyl]amino]methyl]phenyl] ester Formula: C21H28N2O4S2 MolecularWeight: 436.58802

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N2O4S2/c1-5-29(25,26)27-19-8-6-7-17(13-19)15-23(14-16(2)3)21(24)22-18-9-11-20(28-4)12-10-18/h6-13,16H,5,14-15H2,1-4H3,(H,22,24)