methyl 3-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-fluoranyl-benzoate

Systemtic Name: methyl 3-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-fluoranyl-benzoate Openeye Name: methyl 3-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-fluoro-benzoate CAS Name: 3-[[3-[4-(1-azepanylsulfonyl)phenyl]-1-oxopropyl]amino]-4-fluorobenzoic acid methyl ester IUPAC Name: methyl 3-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-fluorobenzoate Traditional Name: 3-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-fluoro-benzoic acid methyl ester Formula: C23H27FN2O5S MolecularWeight: 462.534283

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)F)NC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)F)NC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H27FN2O5S/c1-31-23(28)18-9-12-20(24)21(16-18)25-22(27)13-8-17-6-10-19(11-7-17)32(29,30)26-14-4-2-3-5-15-26/h6-7,9-12,16H,2-5,8,13-15H2,1H3,(H,25,27)