5-bromanyl-2-[(4-but-3-yn-2-yloxyphenyl)sulfonyl-methyl-amino]-3-methyl-benzoic acid

Systemtic Name: 5-bromanyl-2-[(4-but-3-yn-2-yloxyphenyl)sulfonyl-methyl-amino]-3-methyl-benzoic acid Openeye Name: 5-bromo-3-methyl-2-[methyl-[4-(1-methylprop-2-ynoxy)phenyl]sulfonyl-amino]benzoic acid CAS Name: 5-bromo-2-[(4-but-3-yn-2-yloxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid IUPAC Name: 5-bromo-2-[(4-but-3-yn-2-yloxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid Traditional Name: 5-bromo-3-methyl-2-[methyl-[4-(1-methylprop-2-ynoxy)phenyl]sulfonyl-amino]benzoic acid Formula: C19H18BrNO5S MolecularWeight: 452.31892

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)Br)C(=O)O)N(C)S(=O)(=O)C2=CC=C(C=C2)OC(C)C#C

Isomeric SMILES

CC1=C(C(=CC(=C1)Br)C(=O)O)N(C)S(=O)(=O)C2=CC=C(C=C2)OC(C)C#C

InChI

InChI=1S/C19H18BrNO5S/c1-5-13(3)26-15-6-8-16(9-7-15)27(24,25)21(4)18-12(2)10-14(20)11-17(18)19(22)23/h1,6-11,13H,2-4H3,(H,22,23)