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

Systemtic Name: [2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-methylbenzoate Openeye Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-oxo-ethyl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [2-[5-(1-azepanylsulfonyl)-2-chloroanilino]-2-oxoethyl] ester IUPAC Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-keto-ethyl] ester Formula: C22H25ClN2O5S MolecularWeight: 464.9623

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25ClN2O5S/c1-16-6-8-17(9-7-16)22(27)30-15-21(26)24-20-14-18(10-11-19(20)23)31(28,29)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3,(H,24,26)