[2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-methyl-3-oxidanyl-benzoate

Systemtic Name: [2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-methyl-3-oxidanyl-benzoate Openeye Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-oxo-ethyl] 3-hydroxy-4-methyl-benzoate CAS Name: 3-hydroxy-4-methylbenzoic acid [2-[5-(1-azepanylsulfonyl)-2-chloroanilino]-2-oxoethyl] ester IUPAC Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate Traditional Name: 3-hydroxy-4-methyl-benzoic acid [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-keto-ethyl] ester Formula: C22H25ClN2O6S MolecularWeight: 480.9617

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)Cl)O

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)Cl)O

InChI

InChI=1S/C22H25ClN2O6S/c1-15-6-7-16(12-20(15)26)22(28)31-14-21(27)24-19-13-17(8-9-18(19)23)32(29,30)25-10-4-2-3-5-11-25/h6-9,12-13,26H,2-5,10-11,14H2,1H3,(H,24,27)