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

Systemtic Name: aniline; 3-[[(E)-3-phenylprop-2-enyl]amino]-5-sulfamoyl-4-sulfanyl-benzoic acid Openeye Name: aniline; 3-[[(E)-cinnamyl]amino]-5-sulfamoyl-4-sulfanyl-benzoic acid CAS Name: aniline; 4-mercapto-3-[[(E)-3-phenylprop-2-enyl]amino]-5-sulfamoylbenzoic acid IUPAC Name: aniline; 3-[[(E)-3-phenylprop-2-enyl]amino]-5-sulfamoyl-4-sulfanylbenzoic acid Traditional Name: 3-[[(E)-cinnamyl]amino]-4-mercapto-5-sulfamoyl-benzoic acid; phenylamine Formula: C22H23N3O4S2 MolecularWeight: 457.56572

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C=CCNC2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)S.C1=CC=C(C=C1)N

Isomeric SMILES

C1=CC=C(C=C1)/C=C/CNC2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)S.C1=CC=C(C=C1)N

InChI

InChI=1S/C16H16N2O4S2.C6H7N/c17-24(21,22)14-10-12(16(19)20)9-13(15(14)23)18-8-4-7-11-5-2-1-3-6-11;7-6-4-2-1-3-5-6/h1-7,9-10,18,23H,8H2,(H,19,20)(H2,17,21,22);1-5H,7H2/b7-4+;