2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethyl-phenyl)sulfonyl-amino]-3-(oxan-2-yloxy)propanoic acid

Systemtic Name: 2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethyl-phenyl)sulfonyl-amino]-3-(oxan-2-yloxy)propanoic acid Openeye Name: 2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethyl-phenyl)sulfonyl-amino]-3-tetrahydropyran-2-yloxy-propanoic acid CAS Name: 2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(2-oxanyloxy)propanoic acid IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoic acid Traditional Name: 2-[(4-methoxy-2,6-dimethyl-phenyl)sulfonyl-piperonyl-amino]-3-tetrahydropyran-2-yloxy-propionic acid Formula: C25H31NO9S MolecularWeight: 521.57994

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1S(=O)(=O)N(CC2=CC3=C(C=C2)OCO3)C(COC4CCCCO4)C(=O)O)C)OC

Isomeric SMILES

CC1=CC(=CC(=C1S(=O)(=O)N(CC2=CC3=C(C=C2)OCO3)C(COC4CCCCO4)C(=O)O)C)OC

InChI

InChI=1S/C25H31NO9S/c1-16-10-19(31-3)11-17(2)24(16)36(29,30)26(13-18-7-8-21-22(12-18)35-15-34-21)20(25(27)28)14-33-23-6-4-5-9-32-23/h7-8,10-12,20,23H,4-6,9,13-15H2,1-3H3,(H,27,28)