1-[2-ethoxy-3-[(1-pyridin-4-ylpiperidin-4-yl)carbonylamino]phenyl]ethenesulfonic acid

Systemtic Name: 1-[2-ethoxy-3-[(1-pyridin-4-ylpiperidin-4-yl)carbonylamino]phenyl]ethenesulfonic acid Openeye Name: 1-[2-ethoxy-3-[[1-(4-pyridyl)piperidine-4-carbonyl]amino]phenyl]ethenesulfonic acid CAS Name: 1-[2-ethoxy-3-[[oxo-(1-pyridin-4-yl-4-piperidinyl)methyl]amino]phenyl]ethenesulfonic acid IUPAC Name: 1-[2-ethoxy-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]phenyl]ethenesulfonic acid Traditional Name: 1-[2-ethoxy-3-[[1-(4-pyridyl)isonipecotoyl]amino]phenyl]ethenesulfonic acid Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC=C1NC(=O)C2CCN(CC2)C3=CC=NC=C3)C(=C)S(=O)(=O)O

Isomeric SMILES

CCOC1=C(C=CC=C1NC(=O)C2CCN(CC2)C3=CC=NC=C3)C(=C)S(=O)(=O)O

InChI

InChI=1S/C21H25N3O5S/c1-3-29-20-18(15(2)30(26,27)28)5-4-6-19(20)23-21(25)16-9-13-24(14-10-16)17-7-11-22-12-8-17/h4-8,11-12,16H,2-3,9-10,13-14H2,1H3,(H,23,25)(H,26,27,28)