1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione

C24H30N2O5S2 — CID 43072294

IUPAC1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)CCC(=O)c3ccc(C)s3)CC2)c(C)c1
InChIInChI=1S/C24H30N2O5S2/c1-17-4-10-23(18(2)16-17)33(30,31)26-14-12-25(13-15-26)24(29)11-7-20(27)6-8-21(28)22-9-5-19(3)32-22/h4-5,9-10,16H,6-8,11-15H2,1-3H3
InChIKeyCPJVNMZEJHKWRW-UHFFFAOYSA-N
MW490.65 g/mol
LogP3.52
Rot. Bonds9

About 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione (PubChem CID 43072294) has the molecular formula C24H30N2O5S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
PubChem CID43072294
Molecular FormulaC24H30N2O5S2
Molecular Weight490.65 g/mol
Exact Mass490.16
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)CCC(=O)c3ccc(C)s3)CC2)c(C)c1
InChIInChI=1S/C24H30N2O5S2/c1-17-4-10-23(18(2)16-17)33(30,31)26-14-12-25(13-15-26)24(29)11-7-20(27)6-8-21(28)22-9-5-19(3)32-22/h4-5,9-10,16H,6-8,11-15H2,1-3H3
InChIKeyCPJVNMZEJHKWRW-UHFFFAOYSA-N
XLogP3.52
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione with MolForge

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Related Compounds

1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
CID 43073096
(5-chlorothiophen-2-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4808834
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55631701
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
CID 17470269
1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55601572
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638640
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 55906191

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione (CID 43072294) is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)CCC(=O)c3ccc(C)s3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
The InChIKey is CPJVNMZEJHKWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S2/c1-17-4-10-23(18(2)16-17)33(30,31)26-14-12-25(13-15-26)24(29)11-7-20(27)6-8-21(28)22-9-5-19(3)32-22/h4-5,9-10,16H,6-8,11-15H2,1-3H3.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione?
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione has a molecular weight of 490.65 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione is sourced from PubChem (CID 43072294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).