[5-[(4-butyl-1,4-diazepan-1-yl)carbonyl]-2-methyl-phenyl] 2,3-dihydro-1,4-benzodioxine-6-sulfonate

Systemtic Name: [5-[(4-butyl-1,4-diazepan-1-yl)carbonyl]-2-methyl-phenyl] 2,3-dihydro-1,4-benzodioxine-6-sulfonate Openeye Name: [5-(4-butyl-1,4-diazepane-1-carbonyl)-2-methyl-phenyl] 2,3-dihydro-1,4-benzodioxine-6-sulfonate CAS Name: 2,3-dihydro-1,4-benzodioxin-6-sulfonic acid [5-[(4-butyl-1,4-diazepan-1-yl)-oxomethyl]-2-methylphenyl] ester IUPAC Name: [5-(4-butyl-1,4-diazepane-1-carbonyl)-2-methylphenyl] 2,3-dihydro-1,4-benzodioxine-6-sulfonate Traditional Name: 2,3-dihydro-1,4-benzodioxin-6-sulfonic acid [5-(4-butyl-1,4-diazepane-1-carbonyl)-2-methyl-phenyl] ester Formula: C25H32N2O6S MolecularWeight: 488.59638

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1CCCN(CC1)C(=O)C2=CC(=C(C=C2)C)OS(=O)(=O)C3=CC4=C(C=C3)OCCO4

Isomeric SMILES

CCCCN1CCCN(CC1)C(=O)C2=CC(=C(C=C2)C)OS(=O)(=O)C3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C25H32N2O6S/c1-3-4-10-26-11-5-12-27(14-13-26)25(28)20-7-6-19(2)23(17-20)33-34(29,30)21-8-9-22-24(18-21)32-16-15-31-22/h6-9,17-18H,3-5,10-16H2,1-2H3