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

Systemtic Name: 5-bromanyl-2-[(4-hex-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-methyl-benzoic acid Openeye Name: 5-bromo-2-[(4-hex-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-methyl-benzoic acid CAS Name: 5-bromo-2-[(4-hex-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid IUPAC Name: 5-bromo-2-[(4-hex-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid Traditional Name: 5-bromo-2-[(4-hex-2-ynoxyphenyl)sulfonyl-methyl-amino]-3-methyl-benzoic acid Formula: C21H22BrNO5S MolecularWeight: 480.37208

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22BrNO5S/c1-4-5-6-7-12-28-17-8-10-18(11-9-17)29(26,27)23(3)20-15(2)13-16(22)14-19(20)21(24)25/h8-11,13-14H,4-5,12H2,1-3H3,(H,24,25)