4-chloranyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid

Systemtic Name: 4-chloranyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Openeye Name: 4-chloro-3-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid CAS Name: 4-chloro-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid IUPAC Name: 4-chloro-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]benzoic acid Traditional Name: 4-chloro-3-[(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=C(C=CC(=C3)C(=O)O)Cl

Isomeric SMILES

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

InChI

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