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

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-ethanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Formula: C22H22N2O6S MolecularWeight: 442.48488

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC2C(=O)O)C(=O)C

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC2C(=O)O)C(=O)C

InChI

InChI=1S/C22H22N2O6S/c1-3-4-13-30-18-9-11-19(12-10-18)31(28,29)24-14-17-7-5-6-8-20(17)23(16(2)25)15-21(24)22(26)27/h5-12,21H,13-15H2,1-2H3,(H,26,27)