2-azanyl-5-(4-hex-2-ynoxyphenyl)sulfonyl-3,4-dimethyl-benzoic acid

Systemtic Name: 2-azanyl-5-(4-hex-2-ynoxyphenyl)sulfonyl-3,4-dimethyl-benzoic acid Openeye Name: 2-amino-5-(4-hex-2-ynoxyphenyl)sulfonyl-3,4-dimethyl-benzoic acid CAS Name: 2-amino-5-(4-hex-2-ynoxyphenyl)sulfonyl-3,4-dimethylbenzoic acid IUPAC Name: 2-amino-5-(4-hex-2-ynoxyphenyl)sulfonyl-3,4-dimethylbenzoic acid Traditional Name: 2-amino-5-(4-hex-2-ynoxyphenyl)sulfonyl-3,4-dimethyl-benzoic acid Formula: C21H23NO5S MolecularWeight: 401.47602

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Descriptors Computed from Structure

Canonical SMILES:

CCCC#CCOC1=CC=C(C=C1)S(=O)(=O)C2=C(C(=C(C(=C2)C(=O)O)N)C)C

Isomeric SMILES

CCCC#CCOC1=CC=C(C=C1)S(=O)(=O)C2=C(C(=C(C(=C2)C(=O)O)N)C)C

InChI

InChI=1S/C21H23NO5S/c1-4-5-6-7-12-27-16-8-10-17(11-9-16)28(25,26)19-13-18(21(23)24)20(22)15(3)14(19)2/h8-11,13H,4-5,12,22H2,1-3H3,(H,23,24)