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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1CCCN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H29ClN2O5S/c1-16-7-6-10-23(14-16)20(25)15-29-21(26)17-8-9-18(22)19(13-17)30(27,28)24-11-4-2-3-5-12-24/h8-9,13,16H,2-7,10-12,14-15H2,1H3