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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30N2O5S/c1-2-3-14-22-20(24)17-28-21(25)13-10-18-8-11-19(12-9-18)29(26,27)23-15-6-4-5-7-16-23/h8-13H,2-7,14-17H2,1H3,(H,22,24)/b13-10+