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

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-mesyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Formula: C21H22N2O7S2 MolecularWeight: 478.53858

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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)S(=O)(=O)C

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O7S2/c1-3-4-13-30-17-9-11-18(12-10-17)32(28,29)23-14-16-7-5-6-8-19(16)22(31(2,26)27)15-20(23)21(24)25/h5-12,20H,13-15H2,1-2H3,(H,24,25)