phenyl 4-[2-(iodanylamino)-1-(4-propylphenyl)ethyl]piperazine-2-sulfonate

Systemtic Name: phenyl 4-[2-(iodanylamino)-1-(4-propylphenyl)ethyl]piperazine-2-sulfonate Openeye Name: phenyl 4-[2-(iodoamino)-1-(4-propylphenyl)ethyl]piperazine-2-sulfonate CAS Name: 4-[2-(iodoamino)-1-(4-propylphenyl)ethyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[2-(iodoamino)-1-(4-propylphenyl)ethyl]piperazine-2-sulfonate Traditional Name: 4-[2-(iodoamino)-1-(4-propylphenyl)ethyl]piperazine-2-sulfonic acid phenyl ester Formula: C21H28IN3O3S MolecularWeight: 529.43479

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=C(C=C1)C(CNI)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CCCC1=CC=C(C=C1)C(CNI)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C21H28IN3O3S/c1-2-6-17-9-11-18(12-10-17)20(15-24-22)25-14-13-23-21(16-25)29(26,27)28-19-7-4-3-5-8-19/h3-5,7-12,20-21,23-24H,2,6,13-16H2,1H3