(phenylmethyl) 4-(4-butoxyphenyl)sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-(4-butoxyphenyl)sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-(4-butoxyphenyl)sulfonyl-1,4-diazepane-1-carboxylate CAS Name: 4-(4-butoxyphenyl)sulfonyl-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-(4-butoxyphenyl)sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: 4-(4-butoxyphenyl)sulfonyl-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C23H30N2O5S MolecularWeight: 446.5597

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C23H30N2O5S/c1-2-3-18-29-21-10-12-22(13-11-21)31(27,28)25-15-7-14-24(16-17-25)23(26)30-19-20-8-5-4-6-9-20/h4-6,8-13H,2-3,7,14-19H2,1H3