2-[(2-bromanyl-5-pyrrolidin-1-ylsulfonyl-phenyl)carbonylamino]terephthalic acid

Systemtic Name: 2-[(2-bromanyl-5-pyrrolidin-1-ylsulfonyl-phenyl)carbonylamino]terephthalic acid Openeye Name: 2-[(2-bromo-5-pyrrolidin-1-ylsulfonyl-benzoyl)amino]terephthalic acid CAS Name: 2-[[[2-bromo-5-(1-pyrrolidinylsulfonyl)phenyl]-oxomethyl]amino]terephthalic acid IUPAC Name: 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]terephthalic acid Traditional Name: 2-[(2-bromo-5-pyrrolidinosulfonyl-benzoyl)amino]terephthalic acid Formula: C19H17BrN2O7S MolecularWeight: 497.31648

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Br)C(=O)NC3=C(C=CC(=C3)C(=O)O)C(=O)O

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Br)C(=O)NC3=C(C=CC(=C3)C(=O)O)C(=O)O

InChI

InChI=1S/C19H17BrN2O7S/c20-15-6-4-12(30(28,29)22-7-1-2-8-22)10-14(15)17(23)21-16-9-11(18(24)25)3-5-13(16)19(26)27/h3-6,9-10H,1-2,7-8H2,(H,21,23)(H,24,25)(H,26,27)