4-[[5-methyl-2-[(phenylmethyl)sulfonyl-propan-2-yl-amino]phenoxy]methyl]benzoic acid

Systemtic Name: 4-[[5-methyl-2-[(phenylmethyl)sulfonyl-propan-2-yl-amino]phenoxy]methyl]benzoic acid Openeye Name: 4-[[2-[benzylsulfonyl(isopropyl)amino]-5-methyl-phenoxy]methyl]benzoic acid CAS Name: 4-[[5-methyl-2-[(phenylmethyl)sulfonyl-propan-2-ylamino]phenoxy]methyl]benzoic acid IUPAC Name: 4-[[2-[benzylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid Traditional Name: 4-[[2-[benzylsulfonyl(isopropyl)amino]-5-methyl-phenoxy]methyl]benzoic acid Formula: C25H27NO5S MolecularWeight: 453.55058

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N(C(C)C)S(=O)(=O)CC2=CC=CC=C2)OCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)N(C(C)C)S(=O)(=O)CC2=CC=CC=C2)OCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C25H27NO5S/c1-18(2)26(32(29,30)17-21-7-5-4-6-8-21)23-14-9-19(3)15-24(23)31-16-20-10-12-22(13-11-20)25(27)28/h4-15,18H,16-17H2,1-3H3,(H,27,28)