5-bromanyl-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-methyl-benzoic acid

Systemtic Name: 5-bromanyl-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-methyl-benzoic acid Openeye Name: 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-methyl-benzoic acid CAS Name: 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid IUPAC Name: 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid Traditional Name: 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-methyl-benzoic acid Formula: C22H24BrNO5S MolecularWeight: 494.39866

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC#CCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=C(C=C2C(=O)O)Br)C

Isomeric SMILES

CCCCC#CCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=C(C=C2C(=O)O)Br)C

InChI

InChI=1S/C22H24BrNO5S/c1-4-5-6-7-8-13-29-18-9-11-19(12-10-18)30(27,28)24(3)21-16(2)14-17(23)15-20(21)22(25)26/h9-12,14-15H,4-6,13H2,1-3H3,(H,25,26)