3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-5-tert-butyl-benzene-1,2-diol

Systemtic Name: 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-5-tert-butyl-benzene-1,2-diol Openeye Name: 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-5-tert-butyl-benzene-1,2-diol CAS Name: 3-[[4-(1-azepanylsulfonyl)-1-piperazinyl]methyl]-5-tert-butylbenzene-1,2-diol IUPAC Name: 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-5-tert-butylbenzene-1,2-diol Traditional Name: 3-[[4-(azepan-1-ylsulfonyl)piperazino]methyl]-5-tert-butyl-pyrocatechol Formula: C21H35N3O4S MolecularWeight: 425.5853

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C(=C1)O)O)CN2CCN(CC2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC(C)(C)C1=CC(=C(C(=C1)O)O)CN2CCN(CC2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H35N3O4S/c1-21(2,3)18-14-17(20(26)19(25)15-18)16-22-10-12-24(13-11-22)29(27,28)23-8-6-4-5-7-9-23/h14-15,25-26H,4-13,16H2,1-3H3