tert-butyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(phenylcarbonyl)-1,4-diazepane-5-carboxylate

Systemtic Name: tert-butyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(phenylcarbonyl)-1,4-diazepane-5-carboxylate Openeye Name: tert-butyl 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylate CAS Name: 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylate Traditional Name: 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid tert-butyl ester Formula: C27H32N2O6S MolecularWeight: 512.61778

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCC2C(=O)OC(C)(C)C)C(=O)C3=CC=CC=C3

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCC2C(=O)OC(C)(C)C)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C27H32N2O6S/c1-5-6-20-34-22-12-14-23(15-13-22)36(32,33)29-19-18-28(25(30)21-10-8-7-9-11-21)17-16-24(29)26(31)35-27(2,3)4/h7-15,24H,16-20H2,1-4H3