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

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(phenylmethyl)-1,4-diazepane-5-carboxylic acid Openeye Name: 1-benzyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(phenylmethyl)-1,4-diazepane-5-carboxylic acid IUPAC Name: 1-benzyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid Traditional Name: 1-benzyl-4-(4-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=C(C=C1)S(=O)(=O)N2CCN(CCC2C(=O)O)CC3=CC=CC=C3

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCC2C(=O)O)CC3=CC=CC=C3

InChI

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