3,3-dimethyl-1-[5-[4-(phenylmethyl)piperazin-1-yl]sulfonylpyridin-2-yl]sulfanyl-butan-2-one

Systemtic Name: 3,3-dimethyl-1-[5-[4-(phenylmethyl)piperazin-1-yl]sulfonylpyridin-2-yl]sulfanyl-butan-2-one Openeye Name: 1-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridyl]sulfanyl]-3,3-dimethyl-butan-2-one CAS Name: 3,3-dimethyl-1-[[5-[[4-(phenylmethyl)-1-piperazinyl]sulfonyl]-2-pyridinyl]thio]-2-butanone IUPAC Name: 1-[5-(4-benzylpiperazin-1-yl)sulfonylpyridin-2-yl]sulfanyl-3,3-dimethylbutan-2-one Traditional Name: 1-[[5-(4-benzylpiperazino)sulfonyl-2-pyridyl]thio]-3,3-dimethyl-butan-2-one Formula: C22H29N3O3S2 MolecularWeight: 447.61396

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)CSC1=NC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C(=O)CSC1=NC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H29N3O3S2/c1-22(2,3)20(26)17-29-21-10-9-19(15-23-21)30(27,28)25-13-11-24(12-14-25)16-18-7-5-4-6-8-18/h4-10,15H,11-14,16-17H2,1-3H3