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

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H29ClN2O5S MolecularWeight: 456.98336

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H29ClN2O5S/c22-18-10-9-17(15-19(18)30(27,28)24-13-7-3-4-8-14-24)21(26)29-16-20(25)23-11-5-1-2-6-12-23/h9-10,15H,1-8,11-14,16H2