[(2S)-1-(2-methylpropylamino)-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [(2S)-1-(2-methylpropylamino)-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [(1S)-2-(isobutylamino)-1-methyl-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [(1S)-2-(isobutylamino)-2-keto-1-methyl-ethyl] ester Formula: C20H30N2O5S MolecularWeight: 410.5276

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC(=O)C(C)OC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

C[C@@H](C(=O)NCC(C)C)OC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C20H30N2O5S/c1-15(2)14-21-19(23)16(3)27-20(24)17-9-8-10-18(13-17)28(25,26)22-11-6-4-5-7-12-22/h8-10,13,15-16H,4-7,11-12,14H2,1-3H3,(H,21,23)/t16-/m0/s1