5-[[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]methyl]-2-methoxy-benzoic acid

Systemtic Name: 5-[[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]methyl]-2-methoxy-benzoic acid Openeye Name: 5-[[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]methyl]-2-methoxy-benzoic acid CAS Name: 5-[[[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]methyl]-2-methoxybenzoic acid IUPAC Name: 5-[[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]methyl]-2-methoxybenzoic acid Traditional Name: 5-[[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]methyl]-2-methoxy-benzoic acid Formula: C22H25ClN2O6S MolecularWeight: 480.9617

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)CNC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3)C(=O)O

InChI

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