[2-[(phenylmethyl)-(3-thiophen-2-ylprop-2-ynyl)amino]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [2-[(phenylmethyl)-(3-thiophen-2-ylprop-2-ynyl)amino]phenyl] 4-methylbenzenesulfonate Openeye Name: [2-[benzyl-[3-(2-thienyl)prop-2-ynyl]amino]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[(phenylmethyl)-(3-thiophen-2-ylprop-2-ynyl)amino]phenyl] ester IUPAC Name: [2-[benzyl(3-thiophen-2-ylprop-2-ynyl)amino]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[benzyl-[3-(2-thienyl)prop-2-ynyl]amino]phenyl] ester Formula: C27H23NO3S2 MolecularWeight: 473.60642

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2N(CC#CC3=CC=CS3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2N(CC#CC3=CC=CS3)CC4=CC=CC=C4

InChI

InChI=1S/C27H23NO3S2/c1-22-15-17-25(18-16-22)33(29,30)31-27-14-6-5-13-26(27)28(21-23-9-3-2-4-10-23)19-7-11-24-12-8-20-32-24/h2-6,8-10,12-18,20H,19,21H2,1H3