6-methyl-2-[(2-nitrophenyl)sulfonylamino]-6-[(phenylmethyl)amino]hept-4-ynoic acid

Systemtic Name: 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-6-[(phenylmethyl)amino]hept-4-ynoic acid Openeye Name: 6-(benzylamino)-6-methyl-2-[(2-nitrophenyl)sulfonylamino]hept-4-ynoic acid CAS Name: 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-6-[(phenylmethyl)amino]-4-heptynoic acid IUPAC Name: 6-(benzylamino)-6-methyl-2-[(2-nitrophenyl)sulfonylamino]hept-4-ynoic acid Traditional Name: 6-(benzylamino)-6-methyl-2-[(2-nitrophenyl)sulfonylamino]hept-4-ynoic acid Formula: C21H23N3O6S MolecularWeight: 445.48882

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#CCC(C(=O)O)NS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])NCC2=CC=CC=C2

Isomeric SMILES

CC(C)(C#CCC(C(=O)O)NS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])NCC2=CC=CC=C2

InChI

InChI=1S/C21H23N3O6S/c1-21(2,22-15-16-9-4-3-5-10-16)14-8-11-17(20(25)26)23-31(29,30)19-13-7-6-12-18(19)24(27)28/h3-7,9-10,12-13,17,22-23H,11,15H2,1-2H3,(H,25,26)