[2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(isopentylamino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(3-methylbutylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(isoamylamino)-2-keto-ethyl] ester Formula: C20H29ClN2O5S MolecularWeight: 444.97266

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC(=O)COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CC(C)CCNC(=O)COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C20H29ClN2O5S/c1-15(2)9-10-22-19(24)14-28-20(25)16-7-8-17(21)18(13-16)29(26,27)23-11-5-3-4-6-12-23/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,22,24)