2-azanyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dimethyl-6-(phenylmethyl)benzoic acid

Systemtic Name: 2-azanyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dimethyl-6-(phenylmethyl)benzoic acid Openeye Name: 2-amino-6-benzyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dimethyl-benzoic acid CAS Name: 2-amino-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dimethyl-6-(phenylmethyl)benzoic acid IUPAC Name: 2-amino-6-benzyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dimethylbenzoic acid Traditional Name: 2-amino-6-benzyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dimethyl-benzoic acid Formula: C26H25NO5S MolecularWeight: 463.5454

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)C2=C(C(=C(C(=C2C)N)C(=O)O)CC3=CC=CC=C3)C

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)C2=C(C(=C(C(=C2C)N)C(=O)O)CC3=CC=CC=C3)C

InChI

InChI=1S/C26H25NO5S/c1-4-5-15-32-20-11-13-21(14-12-20)33(30,31)25-17(2)22(16-19-9-7-6-8-10-19)23(26(28)29)24(27)18(25)3/h6-14H,15-16,27H2,1-3H3,(H,28,29)