1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

C18H22N4O3S2 — CID 9202268

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncccn3)CC2)cc1C
InChIInChI=1S/C18H22N4O3S2/c1-14-4-5-16(12-15(14)2)27(24,25)22-10-8-21(9-11-22)17(23)13-26-18-19-6-3-7-20-18/h3-7,12H,8-11,13H2,1-2H3
InChIKeyFKZNMMJICUHFQJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.72
Rot. Bonds5

About 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 9202268) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID9202268
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncccn3)CC2)cc1C
InChIInChI=1S/C18H22N4O3S2/c1-14-4-5-16(12-15(14)2)27(24,25)22-10-8-21(9-11-22)17(23)13-26-18-19-6-3-7-20-18/h3-7,12H,8-11,13H2,1-2H3
InChIKeyFKZNMMJICUHFQJ-UHFFFAOYSA-N
XLogP1.72
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24579325
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422556
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27020026
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-indol-1-ylethanone
CID 60550687
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 8638824
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 9369660
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 27562218
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 9347353

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 9202268) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncccn3)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is FKZNMMJICUHFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-14-4-5-16(12-15(14)2)27(24,25)22-10-8-21(9-11-22)17(23)13-26-18-19-6-3-7-20-18/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 406.53 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 9202268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).