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

Systemtic Name: [3-[[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[(4-cyanophenyl)carbamoyl-sec-butyl-amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[butan-2-yl-[(4-cyanoanilino)-oxomethyl]amino]methyl]phenyl] ester IUPAC Name: [3-[[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[(4-cyanophenyl)carbamoyl-sec-butyl-amino]methyl]phenyl] ester Formula: C21H25N3O4S MolecularWeight: 415.5059

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O4S/c1-4-16(3)24(21(25)23-19-11-9-17(14-22)10-12-19)15-18-7-6-8-20(13-18)28-29(26,27)5-2/h6-13,16H,4-5,15H2,1-3H3,(H,23,25)