2-chloranyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid

Systemtic Name: 2-chloranyl-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Openeye Name: 2-chloro-5-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid CAS Name: 2-chloro-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid IUPAC Name: 2-chloro-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Traditional Name: 2-chloro-5-[(4-tosyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid Formula: C19H21ClN2O6S2 MolecularWeight: 472.96284

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)Cl)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)Cl)C(=O)O

InChI

InChI=1S/C19H21ClN2O6S2/c1-14-3-5-15(6-4-14)29(25,26)21-9-2-10-22(12-11-21)30(27,28)16-7-8-18(20)17(13-16)19(23)24/h3-8,13H,2,9-12H2,1H3,(H,23,24)