[5-[[(3-cyanophenyl)carbamoyl-propan-2-yl-amino]methyl]-2-methoxy-phenyl] ethanesulfonate

Systemtic Name: [5-[[(3-cyanophenyl)carbamoyl-propan-2-yl-amino]methyl]-2-methoxy-phenyl] ethanesulfonate Openeye Name: [5-[[(3-cyanophenyl)carbamoyl-isopropyl-amino]methyl]-2-methoxy-phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [5-[[[(3-cyanoanilino)-oxomethyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[(3-cyanophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [5-[[(3-cyanophenyl)carbamoyl-isopropyl-amino]methyl]-2-methoxy-phenyl] ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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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=CC(=C2)C#N)OC

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O5S/c1-5-30(26,27)29-20-12-17(9-10-19(20)28-4)14-24(15(2)3)21(25)23-18-8-6-7-16(11-18)13-22/h6-12,15H,5,14H2,1-4H3,(H,23,25)