4-(2-but-2-ynoxyphenyl)sulfonyl-1-(phenylmethyl)-1,4-diazepane-5-carboxylic acid

Systemtic Name: 4-(2-but-2-ynoxyphenyl)sulfonyl-1-(phenylmethyl)-1,4-diazepane-5-carboxylic acid Openeye Name: 1-benzyl-4-(2-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid CAS Name: 4-(2-but-2-ynoxyphenyl)sulfonyl-1-(phenylmethyl)-1,4-diazepane-5-carboxylic acid IUPAC Name: 1-benzyl-4-(2-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid Traditional Name: 1-benzyl-4-(2-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid Formula: C23H26N2O5S MolecularWeight: 442.52794

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=CC=C1S(=O)(=O)N2CCN(CCC2C(=O)O)CC3=CC=CC=C3

Isomeric SMILES

CC#CCOC1=CC=CC=C1S(=O)(=O)N2CCN(CCC2C(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C23H26N2O5S/c1-2-3-17-30-21-11-7-8-12-22(21)31(28,29)25-16-15-24(14-13-20(25)23(26)27)18-19-9-5-4-6-10-19/h4-12,20H,13-18H2,1H3,(H,26,27)