[2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate

Systemtic Name: [2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(isopentylamino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-(3-methylbutylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-(isoamylamino)-2-keto-ethyl] ester Formula: C21H32N2O6S MolecularWeight: 440.55358

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC(=O)COC(=O)C1=CC(=C(C=C1)OC)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CC(C)CCNC(=O)COC(=O)C1=CC(=C(C=C1)OC)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C21H32N2O6S/c1-16(2)10-11-22-20(24)15-29-21(25)17-8-9-18(28-3)19(14-17)30(26,27)23-12-6-4-5-7-13-23/h8-9,14,16H,4-7,10-13,15H2,1-3H3,(H,22,24)