2-[1H-indol-2-yl-(4-methylphenyl)sulfonyl-methyl]-4-(phenylmethyl)piperazine-1-carboxylic acid

Systemtic Name: 2-[1H-indol-2-yl-(4-methylphenyl)sulfonyl-methyl]-4-(phenylmethyl)piperazine-1-carboxylic acid Openeye Name: 4-benzyl-2-[1H-indol-2-yl(p-tolylsulfonyl)methyl]piperazine-1-carboxylic acid CAS Name: 2-[1H-indol-2-yl-(4-methylphenyl)sulfonylmethyl]-4-(phenylmethyl)-1-piperazinecarboxylic acid IUPAC Name: 4-benzyl-2-[1H-indol-2-yl-(4-methylphenyl)sulfonylmethyl]piperazine-1-carboxylic acid Traditional Name: 4-benzyl-2-[1H-indol-2-yl(tosyl)methyl]piperazine-1-carboxylic acid Formula: C28H29N3O4S MolecularWeight: 503.61256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C(C2CN(CCN2C(=O)O)CC3=CC=CC=C3)C4=CC5=CC=CC=C5N4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C(C2CN(CCN2C(=O)O)CC3=CC=CC=C3)C4=CC5=CC=CC=C5N4

InChI

InChI=1S/C28H29N3O4S/c1-20-11-13-23(14-12-20)36(34,35)27(25-17-22-9-5-6-10-24(22)29-25)26-19-30(15-16-31(26)28(32)33)18-21-7-3-2-4-8-21/h2-14,17,26-27,29H,15-16,18-19H2,1H3,(H,32,33)