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

Systemtic Name: 1-(2-azanylethanoyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 1-(2-aminoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 1-(2-amino-1-oxoethyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 1-(2-aminoacetyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-glycyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Formula: C22H23N3O6S MolecularWeight: 457.49952

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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)CN

Isomeric SMILES

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

InChI

InChI=1S/C22H23N3O6S/c1-2-3-12-31-17-8-10-18(11-9-17)32(29,30)25-14-16-6-4-5-7-19(16)24(21(26)13-23)15-20(25)22(27)28/h4-11,20H,12-15,23H2,1H3,(H,27,28)