4-(4-but-2-ynoxyphenyl)sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(1-oxopropyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-propionyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Formula: C23H24N2O6S MolecularWeight: 456.51146

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1CC(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)OCC#CC)C(=O)O

Isomeric SMILES

CCC(=O)N1CC(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)OCC#CC)C(=O)O

InChI

InChI=1S/C23H24N2O6S/c1-3-5-14-31-18-10-12-19(13-11-18)32(29,30)25-15-17-8-6-7-9-20(17)24(22(26)4-2)16-21(25)23(27)28/h6-13,21H,4,14-16H2,1-2H3,(H,27,28)