[3-[(4-propyl-1,4-diazepan-1-yl)carbonyl]phenyl] 2,3-dihydro-1,4-benzodioxine-6-sulfonate

Systemtic Name: [3-[(4-propyl-1,4-diazepan-1-yl)carbonyl]phenyl] 2,3-dihydro-1,4-benzodioxine-6-sulfonate Openeye Name: [3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl] 2,3-dihydro-1,4-benzodioxine-6-sulfonate CAS Name: 2,3-dihydro-1,4-benzodioxin-6-sulfonic acid [3-[oxo-(4-propyl-1,4-diazepan-1-yl)methyl]phenyl] ester IUPAC Name: [3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl] 2,3-dihydro-1,4-benzodioxine-6-sulfonate Traditional Name: 2,3-dihydro-1,4-benzodioxin-6-sulfonic acid [3-(4-propyl-1,4-diazepane-1-carbonyl)phenyl] ester Formula: C23H28N2O6S MolecularWeight: 460.54322

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1CCCN(CC1)C(=O)C2=CC(=CC=C2)OS(=O)(=O)C3=CC4=C(C=C3)OCCO4

Isomeric SMILES

CCCN1CCCN(CC1)C(=O)C2=CC(=CC=C2)OS(=O)(=O)C3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C23H28N2O6S/c1-2-9-24-10-4-11-25(13-12-24)23(26)18-5-3-6-19(16-18)31-32(27,28)20-7-8-21-22(17-20)30-15-14-29-21/h3,5-8,16-17H,2,4,9-15H2,1H3