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

Systemtic Name: (3-nitrophenyl)methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: (3-nitrophenyl)methyl 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid (3-nitrophenyl)methyl ester IUPAC Name: (3-nitrophenyl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid (3-nitrobenzyl) ester Formula: C20H21ClN2O6S MolecularWeight: 452.90854

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC3=CC(=CC=C3)[N+](=O)[O-])Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC3=CC(=CC=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C20H21ClN2O6S/c21-18-9-8-16(13-19(18)30(27,28)22-10-3-1-2-4-11-22)20(24)29-14-15-6-5-7-17(12-15)23(25)26/h5-9,12-13H,1-4,10-11,14H2