[2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-cyanobenzoate

Systemtic Name: [2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-cyanobenzoate Openeye Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-oxo-ethyl] 4-cyanobenzoate CAS Name: 4-cyanobenzoic acid [2-[5-(1-azepanylsulfonyl)-2-chloroanilino]-2-oxoethyl] ester IUPAC Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-cyanobenzoate Traditional Name: 4-cyanobenzoic acid [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-keto-ethyl] ester Formula: C22H22ClN3O5S MolecularWeight: 475.94518

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)C3=CC=C(C=C3)C#N

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)C3=CC=C(C=C3)C#N

InChI

InChI=1S/C22H22ClN3O5S/c23-19-10-9-18(32(29,30)26-11-3-1-2-4-12-26)13-20(19)25-21(27)15-31-22(28)17-7-5-16(14-24)6-8-17/h5-10,13H,1-4,11-12,15H2,(H,25,27)