[2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 3-(4-ethanoylpiperazin-1-yl)sulfonylbenzoate

Systemtic Name: [2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 3-(4-ethanoylpiperazin-1-yl)sulfonylbenzoate Openeye Name: [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-oxo-ethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate CAS Name: 3-[(4-acetyl-1-piperazinyl)sulfonyl]benzoic acid [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate Traditional Name: 3-(4-acetylpiperazino)sulfonylbenzoic acid [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-ethyl] ester Formula: C21H28N4O6S MolecularWeight: 464.53522

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C#N)NC(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C(=O)C

Isomeric SMILES

CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C(=O)C

InChI

InChI=1S/C21H28N4O6S/c1-15(2)21(4,14-22)23-19(27)13-31-20(28)17-6-5-7-18(12-17)32(29,30)25-10-8-24(9-11-25)16(3)26/h5-7,12,15H,8-11,13H2,1-4H3,(H,23,27)/t21-/m0/s1