4-(4-but-2-ynoxyphenyl)sulfonyl-1-ethanoyl-7-fluoranyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-ethanoyl-7-fluoranyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Formula: C22H21FN2O6S MolecularWeight: 460.475343

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=C(C=CC(=C3)F)N(CC2C(=O)O)C(=O)C

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=C(C=CC(=C3)F)N(CC2C(=O)O)C(=O)C

InChI

InChI=1S/C22H21FN2O6S/c1-3-4-11-31-18-6-8-19(9-7-18)32(29,30)25-13-16-12-17(23)5-10-20(16)24(15(2)26)14-21(25)22(27)28/h5-10,12,21H,11,13-14H2,1-2H3,(H,27,28)