[4-[[butan-2-yl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC=C(C=C1)OS(=O)(=O)CC)C(=O)NC2=CC=C(C=C2)SC

Isomeric SMILES

CCC(C)N(CC1=CC=C(C=C1)OS(=O)(=O)CC)C(=O)NC2=CC=C(C=C2)SC

InChI

InChI=1S/C21H28N2O4S2/c1-5-16(3)23(21(24)22-18-9-13-20(28-4)14-10-18)15-17-7-11-19(12-8-17)27-29(25,26)6-2/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)