[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-yl-amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-yl-amino]methyl]phenyl] ethanesulfonate Openeye Name: [5-[[isopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]-2-methoxy-phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [2-methoxy-5-[[[[4-(methylthio)anilino]-oxomethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [5-[[isopropyl-[[4-(methylthio)phenyl]carbamoyl]amino]methyl]-2-methoxy-phenyl] ester Formula: C21H28N2O5S2 MolecularWeight: 452.58742

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N2O5S2/c1-6-30(25,26)28-20-13-16(7-12-19(20)27-4)14-23(15(2)3)21(24)22-17-8-10-18(29-5)11-9-17/h7-13,15H,6,14H2,1-5H3,(H,22,24)