1-[2,3-bis(chloranyl)-4-hexylsulfanyl-phenyl]-3-(4-ethanoylpiperazin-1-yl)propan-1-one

Systemtic Name: 1-[2,3-bis(chloranyl)-4-hexylsulfanyl-phenyl]-3-(4-ethanoylpiperazin-1-yl)propan-1-one Openeye Name: 3-(4-acetylpiperazin-1-yl)-1-(2,3-dichloro-4-hexylsulfanyl-phenyl)propan-1-one CAS Name: 3-(4-acetyl-1-piperazinyl)-1-[2,3-dichloro-4-(hexylthio)phenyl]-1-propanone IUPAC Name: 3-(4-acetylpiperazin-1-yl)-1-(2,3-dichloro-4-hexylsulfanylphenyl)propan-1-one Traditional Name: 3-(4-acetylpiperazino)-1-[2,3-dichloro-4-(hexylthio)phenyl]propan-1-one Formula: C21H30Cl2N2O2S MolecularWeight: 445.4461

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=C(C(=C(C=C1)C(=O)CCN2CCN(CC2)C(=O)C)Cl)Cl

Isomeric SMILES

CCCCCCSC1=C(C(=C(C=C1)C(=O)CCN2CCN(CC2)C(=O)C)Cl)Cl

InChI

InChI=1S/C21H30Cl2N2O2S/c1-3-4-5-6-15-28-19-8-7-17(20(22)21(19)23)18(27)9-10-24-11-13-25(14-12-24)16(2)26/h7-8H,3-6,9-15H2,1-2H3