3-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]propanoic acid

Systemtic Name: 3-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]propanoic acid Openeye Name: 3-[4-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]propanoic acid CAS Name: 3-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]propanoic acid IUPAC Name: 3-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]propanoic acid Traditional Name: 3-[4-[(4-tosyl-1,4-diazepan-1-yl)sulfonyl]phenyl]propionic acid Formula: C21H26N2O6S2 MolecularWeight: 466.57094

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)CCC(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)CCC(=O)O

InChI

InChI=1S/C21H26N2O6S2/c1-17-3-8-19(9-4-17)30(26,27)22-13-2-14-23(16-15-22)31(28,29)20-10-5-18(6-11-20)7-12-21(24)25/h3-6,8-11H,2,7,12-16H2,1H3,(H,24,25)