[4-[[(3-cyanophenyl)carbamoyl-propan-2-yl-amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [4-[[(3-cyanophenyl)carbamoyl-propan-2-yl-amino]methyl]phenyl] ethanesulfonate Openeye Name: [4-[[(3-cyanophenyl)carbamoyl-isopropyl-amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [4-[[[(3-cyanoanilino)-oxomethyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [4-[[(3-cyanophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [4-[[(3-cyanophenyl)carbamoyl-isopropyl-amino]methyl]phenyl] ester Formula: C20H23N3O4S MolecularWeight: 401.47932

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O4S/c1-4-28(25,26)27-19-10-8-16(9-11-19)14-23(15(2)3)20(24)22-18-7-5-6-17(12-18)13-21/h5-12,15H,4,14H2,1-3H3,(H,22,24)