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

Systemtic Name: 2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethyl-phenyl)sulfonyl-amino]-3-(methylsulfonylamino)propanoic acid Openeye Name: 2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethyl-phenyl)sulfonyl-amino]-3-(methanesulfonamido)propanoic acid CAS Name: 2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(methanesulfonamido)propanoic acid IUPAC Name: 2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(methanesulfonamido)propanoic acid Traditional Name: 3-(methanesulfonamido)-2-[(4-methoxy-2,6-dimethyl-phenyl)sulfonyl-piperonyl-amino]propionic acid Formula: C21H26N2O9S2 MolecularWeight: 514.56914

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O9S2/c1-13-7-16(30-3)8-14(2)20(13)34(28,29)23(17(21(24)25)10-22-33(4,26)27)11-15-5-6-18-19(9-15)32-12-31-18/h5-9,17,22H,10-12H2,1-4H3,(H,24,25)