tert-butyl 4-(4-but-2-ynoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate

Systemtic Name: tert-butyl 4-(4-but-2-ynoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate Openeye Name: tert-butyl 4-(4-but-2-ynoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(4-but-2-ynoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid tert-butyl ester Formula: C22H31NO5S2 MolecularWeight: 453.61524

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCCSC(C2C(=O)OC(C)(C)C)(C)C

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCCSC(C2C(=O)OC(C)(C)C)(C)C

InChI

InChI=1S/C22H31NO5S2/c1-7-8-15-27-17-10-12-18(13-11-17)30(25,26)23-14-9-16-29-22(5,6)19(23)20(24)28-21(2,3)4/h10-13,19H,9,14-16H2,1-6H3