5-[(4-ethynylphenyl)sulfonyl-methyl-amino]-2-[methyl(phenyl)amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: 5-[(4-ethynylphenyl)sulfonyl-methyl-amino]-2-[methyl(phenyl)amino]-5-oxidanylidene-pentanoic acid Openeye Name: 5-[(4-ethynylphenyl)sulfonyl-methyl-amino]-2-(N-methylanilino)-5-oxo-pentanoic acid CAS Name: 5-[(4-ethynylphenyl)sulfonyl-methylamino]-2-(N-methylanilino)-5-oxopentanoic acid IUPAC Name: 5-[(4-ethynylphenyl)sulfonyl-methylamino]-2-(N-methylanilino)-5-oxopentanoic acid Traditional Name: 5-[(4-ethynylphenyl)sulfonyl-methyl-amino]-5-keto-2-(N-methylanilino)valeric acid Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1)C(CCC(=O)N(C)S(=O)(=O)C2=CC=C(C=C2)C#C)C(=O)O

Isomeric SMILES

CN(C1=CC=CC=C1)C(CCC(=O)N(C)S(=O)(=O)C2=CC=C(C=C2)C#C)C(=O)O

InChI

InChI=1S/C21H22N2O5S/c1-4-16-10-12-18(13-11-16)29(27,28)23(3)20(24)15-14-19(21(25)26)22(2)17-8-6-5-7-9-17/h1,5-13,19H,14-15H2,2-3H3,(H,25,26)