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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)NC(=O)COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CCC(CC)NC(=O)COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C20H29ClN2O5S/c1-3-16(4-2)22-19(24)14-28-20(25)15-9-10-17(21)18(13-15)29(26,27)23-11-7-5-6-8-12-23/h9-10,13,16H,3-8,11-12,14H2,1-2H3,(H,22,24)