5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid

C17H24N2O5S — CID 6468063

IUPAC5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC(=O)O)CC2)cc1C
InChIInChI=1S/C17H24N2O5S/c1-13-6-7-15(12-14(13)2)25(23,24)19-10-8-18(9-11-19)16(20)4-3-5-17(21)22/h6-7,12H,3-5,8-11H2,1-2H3,(H,21,22)
InChIKeyXUPZISFSIOJYKJ-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.39
Rot. Bonds6

About 5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid

5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid (PubChem CID 6468063) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
PubChem CID6468063
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC(=O)O)CC2)cc1C
InChIInChI=1S/C17H24N2O5S/c1-13-6-7-15(12-14(13)2)25(23,24)19-10-8-18(9-11-19)16(20)4-3-5-17(21)22/h6-7,12H,3-5,8-11H2,1-2H3,(H,21,22)
InChIKeyXUPZISFSIOJYKJ-UHFFFAOYSA-N
XLogP1.39
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422556
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047
(3aR,7aS)-2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 27562873
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-pyrimidin-2-ylsulfanylethanone
CID 9202268
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 28705564
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 60529173
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 8638824
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9327042

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid (CID 6468063) is 5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC(=O)O)CC2)cc1C.
What is the InChIKey of 5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is XUPZISFSIOJYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-13-6-7-15(12-14(13)2)25(23,24)19-10-8-18(9-11-19)16(20)4-3-5-17(21)22/h6-7,12H,3-5,8-11H2,1-2H3,(H,21,22).
What are the key properties of 5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid?
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 368.46 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 6468063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).