5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiophene-3-carboxylic acid

Systemtic Name: 5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiophene-3-carboxylic acid Openeye Name: 5-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-3-carboxylic acid CAS Name: 5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]-3-thiophenecarboxylic acid IUPAC Name: 5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiophene-3-carboxylic acid Traditional Name: 5-[(4-tosyl-1,4-diazepan-1-yl)sulfonyl]-3-thenoic acid Formula: C17H20N2O6S3 MolecularWeight: 444.5455

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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(=CS3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC(=CS3)C(=O)O

InChI

InChI=1S/C17H20N2O6S3/c1-13-3-5-15(6-4-13)27(22,23)18-7-2-8-19(10-9-18)28(24,25)16-11-14(12-26-16)17(20)21/h3-6,11-12H,2,7-10H2,1H3,(H,20,21)