(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)-4-methyl-benzoate

Systemtic Name: (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)-4-methyl-benzoate Openeye Name: (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)-4-methyl-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methylbenzoic acid (4-nitrophenyl) ester IUPAC Name: (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)-4-methylbenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methyl-benzoic acid (4-nitrophenyl) ester Formula: C20H22N2O6S MolecularWeight: 418.46348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C20H22N2O6S/c1-15-6-7-16(20(23)28-18-10-8-17(9-11-18)22(24)25)14-19(15)29(26,27)21-12-4-2-3-5-13-21/h6-11,14H,2-5,12-13H2,1H3