1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione

C22H25ClN2O4S — CID 27562628

IUPAC1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H25ClN2O4S/c1-16-6-7-17(2)20(14-16)21(26)8-9-22(27)24-10-12-25(13-11-24)30(28,29)19-5-3-4-18(23)15-19/h3-7,14-15H,8-13H2,1-2H3
InChIKeyZTHYXERAIURIIH-UHFFFAOYSA-N
MW448.97 g/mol
LogP3.45
Rot. Bonds6

About 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione

1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione (PubChem CID 27562628) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
PubChem CID27562628
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H25ClN2O4S/c1-16-6-7-17(2)20(14-16)21(26)8-9-22(27)24-10-12-25(13-11-24)30(28,29)19-5-3-4-18(23)15-19/h3-7,14-15H,8-13H2,1-2H3
InChIKeyZTHYXERAIURIIH-UHFFFAOYSA-N
XLogP3.45
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
1-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366633
5-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 56520724
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422603
[5-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-oxopentyl]urea
CID 9327013
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 27562218
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 9415015
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 26869391
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41331628
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 8639300

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione (CID 27562628) is 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione is Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione?
The InChIKey is ZTHYXERAIURIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-16-6-7-17(2)20(14-16)21(26)8-9-22(27)24-10-12-25(13-11-24)30(28,29)19-5-3-4-18(23)15-19/h3-7,14-15H,8-13H2,1-2H3.
What are the key properties of 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione?
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione has a molecular weight of 448.97 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(2,5-dimethylphenyl)butane-1,4-dione is sourced from PubChem (CID 27562628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).