[(2S)-1-(ethylamino)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [(2S)-1-(ethylamino)-1-oxidanylidene-propan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [(1S)-2-(ethylamino)-1-methyl-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [(2S)-1-(ethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [(1S)-2-(ethylamino)-2-keto-1-methyl-ethyl] ester Formula: C18H26N2O5S MolecularWeight: 382.47444

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H26N2O5S/c1-3-19-17(21)14(2)25-18(22)15-8-10-16(11-9-15)26(23,24)20-12-6-4-5-7-13-20/h8-11,14H,3-7,12-13H2,1-2H3,(H,19,21)/t14-/m0/s1