6-(azepan-1-ylsulfonyl)-2-tert-butyl-quinoline-4-carboxylic acid

Systemtic Name: 6-(azepan-1-ylsulfonyl)-2-tert-butyl-quinoline-4-carboxylic acid Openeye Name: 6-(azepan-1-ylsulfonyl)-2-tert-butyl-quinoline-4-carboxylic acid CAS Name: 6-(1-azepanylsulfonyl)-2-tert-butyl-4-quinolinecarboxylic acid IUPAC Name: 6-(azepan-1-ylsulfonyl)-2-tert-butylquinoline-4-carboxylic acid Traditional Name: 6-(azepan-1-ylsulfonyl)-2-tert-butyl-cinchoninic acid Formula: C20H26N2O4S MolecularWeight: 390.49644

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)C(=C1)C(=O)O

Isomeric SMILES

CC(C)(C)C1=NC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)C(=C1)C(=O)O

InChI

InChI=1S/C20H26N2O4S/c1-20(2,3)18-13-16(19(23)24)15-12-14(8-9-17(15)21-18)27(25,26)22-10-6-4-5-7-11-22/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,23,24)