2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]terephthalic acid

Systemtic Name: 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]terephthalic acid Openeye Name: 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]terephthalic acid CAS Name: 2-[[(E)-3-[4-(1-azepanylsulfonyl)phenyl]-1-oxoprop-2-enyl]amino]terephthalic acid IUPAC Name: 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]terephthalic acid Traditional Name: 2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]acryloyl]amino]terephthalic acid Formula: C23H24N2O7S MolecularWeight: 472.51086

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H24N2O7S/c26-21(24-20-15-17(22(27)28)8-11-19(20)23(29)30)12-7-16-5-9-18(10-6-16)33(31,32)25-13-3-1-2-4-14-25/h5-12,15H,1-4,13-14H2,(H,24,26)(H,27,28)(H,29,30)/b12-7+