4-[[3-(azepan-1-ylsulfonyl)-4-bromanyl-phenyl]carbonylamino]benzoic acid

Systemtic Name: 4-[[3-(azepan-1-ylsulfonyl)-4-bromanyl-phenyl]carbonylamino]benzoic acid Openeye Name: 4-[[3-(azepan-1-ylsulfonyl)-4-bromo-benzoyl]amino]benzoic acid CAS Name: 4-[[[3-(1-azepanylsulfonyl)-4-bromophenyl]-oxomethyl]amino]benzoic acid IUPAC Name: 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoic acid Traditional Name: 4-[[3-(azepan-1-ylsulfonyl)-4-bromo-benzoyl]amino]benzoic acid Formula: C20H21BrN2O5S MolecularWeight: 481.36014

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21BrN2O5S/c21-17-10-7-15(19(24)22-16-8-5-14(6-9-16)20(25)26)13-18(17)29(27,28)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12H2,(H,22,24)(H,25,26)