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

Systemtic Name: 3-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]sulfamoyl]-4-chloranyl-benzoic acid Openeye Name: 3-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]sulfamoyl]-4-chloro-benzoic acid CAS Name: 3-[[3-(1-azepanylsulfonyl)-4-methylphenyl]sulfamoyl]-4-chlorobenzoic acid IUPAC Name: 3-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]sulfamoyl]-4-chlorobenzoic acid Traditional Name: 3-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]sulfamoyl]-4-chloro-benzoic acid Formula: C20H23ClN2O6S2 MolecularWeight: 486.98942

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C20H23ClN2O6S2/c1-14-6-8-16(13-18(14)31(28,29)23-10-4-2-3-5-11-23)22-30(26,27)19-12-15(20(24)25)7-9-17(19)21/h6-9,12-13,22H,2-5,10-11H2,1H3,(H,24,25)