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

Systemtic Name: [2-[di(propan-2-yl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(diisopropylamino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(diisopropylamino)-2-keto-ethyl] ester Formula: C21H31ClN2O5S MolecularWeight: 458.99924

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31ClN2O5S/c1-15(2)24(16(3)4)20(25)14-29-21(26)17-9-10-18(22)19(13-17)30(27,28)23-11-7-5-6-8-12-23/h9-10,13,15-16H,5-8,11-12,14H2,1-4H3