[2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

Systemtic Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate Openeye Name: [2-[[(1S)-1-methylhexyl]amino]-2-oxo-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate CAS Name: 4-(1-pyrrolidinylsulfonyl)benzoic acid [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 4-pyrrolidinosulfonylbenzoic acid [2-keto-2-[[(1S)-1-methylhexyl]amino]ethyl] ester Formula: C20H30N2O5S MolecularWeight: 410.5276

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)NC(=O)COC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCCC2

Isomeric SMILES

CCCCC[C@H](C)NC(=O)COC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCCC2

InChI

InChI=1S/C20H30N2O5S/c1-3-4-5-8-16(2)21-19(23)15-27-20(24)17-9-11-18(12-10-17)28(25,26)22-13-6-7-14-22/h9-12,16H,3-8,13-15H2,1-2H3,(H,21,23)/t16-/m0/s1