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

Systemtic Name: 3-[[3-(azepan-1-ylsulfonyl)-4-chloranyl-phenyl]carbonylamino]benzoic acid Openeye Name: 3-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]benzoic acid CAS Name: 3-[[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid Traditional Name: 3-[[3-(azepan-1-ylsulfonyl)-4-chloro-benzoyl]amino]benzoic acid Formula: C20H21ClN2O5S MolecularWeight: 436.90914

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21ClN2O5S/c21-17-9-8-14(19(24)22-16-7-5-6-15(12-16)20(25)26)13-18(17)29(27,28)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,22,24)(H,25,26)