2-[[1-(2-methyl-5-nitro-phenyl)sulfonylpiperidin-4-yl]carbonylamino]terephthalic acid

Systemtic Name: 2-[[1-(2-methyl-5-nitro-phenyl)sulfonylpiperidin-4-yl]carbonylamino]terephthalic acid Openeye Name: 2-[[1-(2-methyl-5-nitro-phenyl)sulfonylpiperidine-4-carbonyl]amino]terephthalic acid CAS Name: 2-[[[1-(2-methyl-5-nitrophenyl)sulfonyl-4-piperidinyl]-oxomethyl]amino]terephthalic acid IUPAC Name: 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]terephthalic acid Traditional Name: 2-[[1-(2-methyl-5-nitro-phenyl)sulfonylisonipecotoyl]amino]terephthalic acid Formula: C21H21N3O9S MolecularWeight: 491.47114

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC(CC2)C(=O)NC3=C(C=CC(=C3)C(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC(CC2)C(=O)NC3=C(C=CC(=C3)C(=O)O)C(=O)O

InChI

InChI=1S/C21H21N3O9S/c1-12-2-4-15(24(30)31)11-18(12)34(32,33)23-8-6-13(7-9-23)19(25)22-17-10-14(20(26)27)3-5-16(17)21(28)29/h2-5,10-11,13H,6-9H2,1H3,(H,22,25)(H,26,27)(H,28,29)