4-[[4-(azepan-1-ylsulfonyl)phenyl]carbonylamino]benzoic acid

Systemtic Name: 4-[[4-(azepan-1-ylsulfonyl)phenyl]carbonylamino]benzoic acid Openeye Name: 4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]benzoic acid CAS Name: 4-[[[4-(1-azepanylsulfonyl)phenyl]-oxomethyl]amino]benzoic acid IUPAC Name: 4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]benzoic acid Traditional Name: 4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]benzoic acid Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O5S/c23-19(21-17-9-5-16(6-10-17)20(24)25)15-7-11-18(12-8-15)28(26,27)22-13-3-1-2-4-14-22/h5-12H,1-4,13-14H2,(H,21,23)(H,24,25)