[2-(diethylamino)-2-oxidanylidene-ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

Systemtic Name: [2-(diethylamino)-2-oxidanylidene-ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Openeye Name: [2-(diethylamino)-2-oxo-ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate CAS Name: (E)-3-[4-(1-azepanylsulfonyl)phenyl]-2-propenoic acid [2-(diethylamino)-2-oxoethyl] ester IUPAC Name: [2-(diethylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Traditional Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]acrylic acid [2-(diethylamino)-2-keto-ethyl] ester Formula: C21H30N2O5S MolecularWeight: 422.5383

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C(=O)COC(=O)C=CC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CCN(CC)C(=O)COC(=O)/C=C/C1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C21H30N2O5S/c1-3-22(4-2)20(24)17-28-21(25)14-11-18-9-12-19(13-10-18)29(26,27)23-15-7-5-6-8-16-23/h9-14H,3-8,15-17H2,1-2H3/b14-11+