aniline; 3-[[(E)-but-2-enyl]amino]-5-sulfamoyl-4-sulfanyl-benzoic acid

Systemtic Name: aniline; 3-[[(E)-but-2-enyl]amino]-5-sulfamoyl-4-sulfanyl-benzoic acid Openeye Name: aniline; 3-[[(E)-but-2-enyl]amino]-5-sulfamoyl-4-sulfanyl-benzoic acid CAS Name: aniline; 3-[[(E)-but-2-enyl]amino]-4-mercapto-5-sulfamoylbenzoic acid IUPAC Name: aniline; 3-[[(E)-but-2-enyl]amino]-5-sulfamoyl-4-sulfanylbenzoic acid Traditional Name: 3-[[(E)-but-2-enyl]amino]-4-mercapto-5-sulfamoyl-benzoic acid; phenylamine Formula: C17H21N3O4S2 MolecularWeight: 395.49634

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)S.C1=CC=C(C=C1)N

Isomeric SMILES

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

InChI

InChI=1S/C11H14N2O4S2.C6H7N/c1-2-3-4-13-8-5-7(11(14)15)6-9(10(8)18)19(12,16)17;7-6-4-2-1-3-5-6/h2-3,5-6,13,18H,4H2,1H3,(H,14,15)(H2,12,16,17);1-5H,7H2/b3-2+;