2-[[3-(azepan-1-ylsulfonyl)phenyl]carbonylamino]terephthalic acid

Systemtic Name: 2-[[3-(azepan-1-ylsulfonyl)phenyl]carbonylamino]terephthalic acid Openeye Name: 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]terephthalic acid CAS Name: 2-[[[3-(1-azepanylsulfonyl)phenyl]-oxomethyl]amino]terephthalic acid IUPAC Name: 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]terephthalic acid Traditional Name: 2-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]terephthalic acid Formula: C21H22N2O7S MolecularWeight: 446.47358

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=C(C=CC(=C3)C(=O)O)C(=O)O

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=C(C=CC(=C3)C(=O)O)C(=O)O

InChI

InChI=1S/C21H22N2O7S/c24-19(22-18-13-15(20(25)26)8-9-17(18)21(27)28)14-6-5-7-16(12-14)31(29,30)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,22,24)(H,25,26)(H,27,28)