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

Systemtic Name: tert-butyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(phenylmethyl)-1,4-diazepane-5-carboxylate Openeye Name: tert-butyl 1-benzyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylate CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(phenylmethyl)-1,4-diazepane-5-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-benzyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylate Traditional Name: 1-benzyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid tert-butyl ester Formula: C27H34N2O5S MolecularWeight: 498.63426

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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)CC3=CC=CC=C3

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCC2C(=O)OC(C)(C)C)CC3=CC=CC=C3

InChI

InChI=1S/C27H34N2O5S/c1-5-6-20-33-23-12-14-24(15-13-23)35(31,32)29-19-18-28(21-22-10-8-7-9-11-22)17-16-25(29)26(30)34-27(2,3)4/h7-15,25H,16-21H2,1-4H3