2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid

C14H20N2O4S — CID 61454191

IUPAC2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESCc1cccc(N2CCN(S(=O)(=O)C(C)C(=O)O)CC2)c1
InChIInChI=1S/C14H20N2O4S/c1-11-4-3-5-13(10-11)15-6-8-16(9-7-15)21(19,20)12(2)14(17)18/h3-5,10,12H,6-9H2,1-2H3,(H,17,18)
InChIKeySQHJOSQWINCNQZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.92
Rot. Bonds4

About 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid

2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid (PubChem CID 61454191) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid
PubChem CID61454191
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESCc1cccc(N2CCN(S(=O)(=O)C(C)C(=O)O)CC2)c1
InChIInChI=1S/C14H20N2O4S/c1-11-4-3-5-13(10-11)15-6-8-16(9-7-15)21(19,20)12(2)14(17)18/h3-5,10,12H,6-9H2,1-2H3,(H,17,18)
InChIKeySQHJOSQWINCNQZ-UHFFFAOYSA-N
XLogP0.92
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 20993320
1-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 110705779
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 45308206
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 24697448
3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 103224480
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
1-(2-chloro-4-methylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 32680669
1-(2,3-dichlorophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 27305897
2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 24695341
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 112823078
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid (CID 61454191) is 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid is Cc1cccc(N2CCN(S(=O)(=O)C(C)C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid?
The InChIKey is SQHJOSQWINCNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11-4-3-5-13(10-11)15-6-8-16(9-7-15)21(19,20)12(2)14(17)18/h3-5,10,12H,6-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid?
2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid has a molecular weight of 312.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 61454191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).