1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione

C17H24N2O4S — CID 9496224

IUPAC1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C17H24N2O4S/c1-13-4-5-14(2)16(12-13)24(22,23)19-10-8-18(9-11-19)17(21)7-6-15(3)20/h4-5,12H,6-11H2,1-3H3
InChIKeyJSAOTSWBFFTFSV-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.51
Rot. Bonds5

About 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione (PubChem CID 9496224) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
PubChem CID9496224
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C17H24N2O4S/c1-13-4-5-14(2)16(12-13)24(22,23)19-10-8-18(9-11-19)17(21)7-6-15(3)20/h4-5,12H,6-11H2,1-3H3
InChIKeyJSAOTSWBFFTFSV-UHFFFAOYSA-N
XLogP1.51
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
3-cyclopentyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7979894
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 27650062
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]furan-3-carboxamide
CID 38699898
1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8638988
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylcyclobutyl)butanamide
CID 56684918
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(oxan-3-yl)-4-oxobutanamide
CID 56559474
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 51887332

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione (CID 9496224) is 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione?
The InChIKey is JSAOTSWBFFTFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-13-4-5-14(2)16(12-13)24(22,23)19-10-8-18(9-11-19)17(21)7-6-15(3)20/h4-5,12H,6-11H2,1-3H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione?
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione has a molecular weight of 352.46 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 9496224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).