[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-methyl-3-piperidin-1-ylsulfonyl-benzoate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-methyl-3-piperidin-1-ylsulfonyl-benzoate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 4-methyl-3-(1-piperidylsulfonyl)benzoate CAS Name: 4-methyl-3-(1-piperidinylsulfonyl)benzoic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate Traditional Name: 4-methyl-3-piperidinosulfonyl-benzoic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H32N2O5S MolecularWeight: 436.56488

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC(C)C(=O)N2CCCCCC2)S(=O)(=O)N3CCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC(C)C(=O)N2CCCCCC2)S(=O)(=O)N3CCCCC3

InChI

InChI=1S/C22H32N2O5S/c1-17-10-11-19(16-20(17)30(27,28)24-14-8-5-9-15-24)22(26)29-18(2)21(25)23-12-6-3-4-7-13-23/h10-11,16,18H,3-9,12-15H2,1-2H3