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

Systemtic Name: [2-(4-ethylphenyl)-2-oxidanylidene-ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Openeye Name: [2-(4-ethylphenyl)-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-(4-ethylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-ethylphenyl)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Traditional Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]acrylic acid [2-(4-ethylphenyl)-2-keto-ethyl] ester Formula: C25H29NO5S MolecularWeight: 455.56646

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)COC(=O)C=CC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)COC(=O)/C=C/C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C25H29NO5S/c1-2-20-7-12-22(13-8-20)24(27)19-31-25(28)16-11-21-9-14-23(15-10-21)32(29,30)26-17-5-3-4-6-18-26/h7-16H,2-6,17-19H2,1H3/b16-11+