3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid

C14H20N2O4S — CID 2990148

IUPAC3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-12-2-4-13(5-3-12)21(19,20)16-10-8-15(9-11-16)7-6-14(17)18/h2-5H,6-11H2,1H3,(H,17,18)
InChIKeyZQAOYGLVSPJZGF-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.78
Rot. Bonds5

About 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid

3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 2990148) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid
PubChem CID2990148
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-12-2-4-13(5-3-12)21(19,20)16-10-8-15(9-11-16)7-6-14(17)18/h2-5H,6-11H2,1H3,(H,17,18)
InChIKeyZQAOYGLVSPJZGF-UHFFFAOYSA-N
XLogP0.78
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid (CID 2990148) is 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid is Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is ZQAOYGLVSPJZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-12-2-4-13(5-3-12)21(19,20)16-10-8-15(9-11-16)7-6-14(17)18/h2-5H,6-11H2,1H3,(H,17,18).
What are the key properties of 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 312.39 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 2990148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).