1-(4-but-2-ynoxyphenyl)sulfonyl-4-(phenylcarbonyl)-1,4-diazepane-2-carboxylic acid

Systemtic Name: 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(phenylcarbonyl)-1,4-diazepane-2-carboxylic acid Openeye Name: 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid CAS Name: 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid IUPAC Name: 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid Traditional Name: 4-benzoyl-1-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid Formula: C23H24N2O6S MolecularWeight: 456.51146

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2C(=O)O)C(=O)C3=CC=CC=C3

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2C(=O)O)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C23H24N2O6S/c1-2-3-16-31-19-10-12-20(13-11-19)32(29,30)25-15-7-14-24(17-21(25)23(27)28)22(26)18-8-5-4-6-9-18/h4-6,8-13,21H,7,14-17H2,1H3,(H,27,28)