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

Systemtic Name: 4-(4-but-2-ynylphenyl)sulfonyl-1-(phenylcarbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 1-benzoyl-4-(4-but-2-ynylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 1-benzoyl-4-(4-but-2-ynylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 1-benzoyl-4-(4-but-2-ynylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 1-benzoyl-4-(4-but-2-ynylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Formula: C27H24N2O5S MolecularWeight: 488.55486

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC2C(=O)O)C(=O)C4=CC=CC=C4

Isomeric SMILES

CC#CCC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC2C(=O)O)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H24N2O5S/c1-2-3-9-20-14-16-23(17-15-20)35(33,34)29-18-22-12-7-8-13-24(22)28(19-25(29)27(31)32)26(30)21-10-5-4-6-11-21/h4-8,10-17,25H,9,18-19H2,1H3,(H,31,32)