methyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-3-carboxylate

Systemtic Name: methyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-3-carboxylate Openeye Name: methyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-3-carboxylate CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid methyl ester IUPAC Name: methyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-3-carboxylate Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-3-carboxylic acid methyl ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3NCC2C(=O)OC

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3NCC2C(=O)OC

InChI

InChI=1S/C21H22N2O5S/c1-3-4-13-28-17-9-11-18(12-10-17)29(25,26)23-15-16-7-5-6-8-19(16)22-14-20(23)21(24)27-2/h5-12,20,22H,13-15H2,1-2H3