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

Systemtic Name: [2-[(3-fluorophenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(3-fluoroanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(3-fluoroanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(3-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=C3)F)Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)NC3=CC(=CC=C3)F)Cl

InChI

InChI=1S/C21H22ClFN2O5S/c22-18-9-8-15(12-19(18)31(28,29)25-10-3-1-2-4-11-25)21(27)30-14-20(26)24-17-7-5-6-16(23)13-17/h5-9,12-13H,1-4,10-11,14H2,(H,24,26)