aniline; 3-(2-methylpropylamino)-5-sulfamoyl-4-sulfanyl-benzoic acid

Systemtic Name: aniline; 3-(2-methylpropylamino)-5-sulfamoyl-4-sulfanyl-benzoic acid Openeye Name: aniline; 3-(isobutylamino)-5-sulfamoyl-4-sulfanyl-benzoic acid CAS Name: aniline; 4-mercapto-3-(2-methylpropylamino)-5-sulfamoylbenzoic acid IUPAC Name: aniline; 3-(2-methylpropylamino)-5-sulfamoyl-4-sulfanylbenzoic acid Traditional Name: 3-(isobutylamino)-4-mercapto-5-sulfamoyl-benzoic acid; phenylamine Formula: C17H23N3O4S2 MolecularWeight: 397.51222

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)S.C1=CC=C(C=C1)N

Isomeric SMILES

CC(C)CNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)S.C1=CC=C(C=C1)N

InChI

InChI=1S/C11H16N2O4S2.C6H7N/c1-6(2)5-13-8-3-7(11(14)15)4-9(10(8)18)19(12,16)17;7-6-4-2-1-3-5-6/h3-4,6,13,18H,5H2,1-2H3,(H,14,15)(H2,12,16,17);1-5H,7H2