5-bromanyl-2-[[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methyl-amino]-3-methyl-benzoic acid

Systemtic Name: 5-bromanyl-2-[[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methyl-amino]-3-methyl-benzoic acid Openeye Name: 5-bromo-2-[[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methyl-amino]-3-methyl-benzoic acid CAS Name: 5-bromo-2-[[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoic acid IUPAC Name: 5-bromo-2-[[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoic acid Traditional Name: 5-bromo-2-[[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methyl-amino]-3-methyl-benzoic acid Formula: C25H22BrNO6S MolecularWeight: 544.41428

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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)OCC#CC3=CC(=CC=C3)OC

Isomeric SMILES

CC1=C(C(=CC(=C1)Br)C(=O)O)N(C)S(=O)(=O)C2=CC=C(C=C2)OCC#CC3=CC(=CC=C3)OC

InChI

InChI=1S/C25H22BrNO6S/c1-17-14-19(26)16-23(25(28)29)24(17)27(2)34(30,31)22-11-9-20(10-12-22)33-13-5-7-18-6-4-8-21(15-18)32-3/h4,6,8-12,14-16H,13H2,1-3H3,(H,28,29)