[4-[[3-methylbutyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

Systemtic Name: [4-[[3-methylbutyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate Openeye Name: [4-[[isopentyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate CAS Name: methanesulfonic acid [4-[[3-methylbutyl-[[4-(methylthio)anilino]-oxomethyl]amino]methyl]phenyl] ester IUPAC Name: [4-[[3-methylbutyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate Traditional Name: methanesulfonic acid [4-[[isoamyl-[[4-(methylthio)phenyl]carbamoyl]amino]methyl]phenyl] ester Formula: C21H28N2O4S2 MolecularWeight: 436.58802

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N2O4S2/c1-16(2)13-14-23(21(24)22-18-7-11-20(28-3)12-8-18)15-17-5-9-19(10-6-17)27-29(4,25)26/h5-12,16H,13-15H2,1-4H3,(H,22,24)