[2-[(2-fluorophenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [2-[(2-fluorophenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(2-fluoroanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(2-fluoroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(2-fluoroanilino)-2-keto-ethyl] ester Formula: C21H22ClFN2O5S MolecularWeight: 468.926183

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)NC3=CC=CC=C3F)Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)NC3=CC=CC=C3F)Cl

InChI

InChI=1S/C21H22ClFN2O5S/c22-16-10-9-15(13-19(16)31(28,29)25-11-5-1-2-6-12-25)21(27)30-14-20(26)24-18-8-4-3-7-17(18)23/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,24,26)