[4-(cyanomethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [4-(cyanomethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [4-(cyanomethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [4-(cyanomethyl)phenyl] ester IUPAC Name: [4-(cyanomethyl)phenyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [4-(cyanomethyl)phenyl] ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CC#N

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CC#N

InChI

InChI=1S/C21H22N2O4S/c22-14-13-17-5-9-19(10-6-17)27-21(24)18-7-11-20(12-8-18)28(25,26)23-15-3-1-2-4-16-23/h5-12H,1-4,13,15-16H2