2-[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]terephthalic acid

Systemtic Name: 2-[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]terephthalic acid Openeye Name: 2-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]terephthalic acid CAS Name: 2-[[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]terephthalic acid IUPAC Name: 2-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]terephthalic acid Traditional Name: 2-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]terephthalic acid Formula: C21H21ClN2O7S MolecularWeight: 480.91864

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21ClN2O7S/c22-16-8-6-13(12-18(16)32(30,31)24-9-3-1-2-4-10-24)19(25)23-17-11-14(20(26)27)5-7-15(17)21(28)29/h5-8,11-12H,1-4,9-10H2,(H,23,25)(H,26,27)(H,28,29)