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

Systemtic Name: 5-bromanyl-2-[[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-methyl-amino]-3-methyl-benzoic acid Openeye Name: 5-bromo-2-[[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-methyl-amino]-3-methyl-benzoic acid CAS Name: 5-bromo-2-[[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-methylamino]-3-methylbenzoic acid IUPAC Name: 5-bromo-2-[[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-methylamino]-3-methylbenzoic acid Traditional Name: 5-bromo-2-[[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-methyl-amino]-3-methyl-benzoic acid Formula: C20H20BrNO6S MolecularWeight: 482.3449

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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#CCOC

Isomeric SMILES

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

InChI

InChI=1S/C20H20BrNO6S/c1-14-12-15(21)13-18(20(23)24)19(14)22(2)29(25,26)17-8-6-16(7-9-17)28-11-5-4-10-27-3/h6-9,12-13H,10-11H2,1-3H3,(H,23,24)