[1-(4-ethylphenyl)-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [1-(4-ethylphenyl)-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(4-ethylphenyl)-1-methyl-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [1-(4-ethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(4-ethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C24H28ClNO5S MolecularWeight: 478.00082

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C24H28ClNO5S/c1-3-18-8-10-19(11-9-18)23(27)17(2)31-24(28)20-12-13-21(25)22(16-20)32(29,30)26-14-6-4-5-7-15-26/h8-13,16-17H,3-7,14-15H2,1-2H3