2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid

C26H28N2O4S — CID 141194834

IUPAC2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)C2CNCCN2C(c2ccccc2)c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C26H28N2O4S/c1-19-10-12-23(13-11-19)33(31,32)24-18-27-14-15-28(24)26(21-7-3-2-4-8-21)22-9-5-6-20(16-22)17-25(29)30/h2-13,16,24,26-27H,14-15,17-18H2,1H3,(H,29,30)
InChIKeyONRAEGXVBCZUOR-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.42
Rot. Bonds7

About 2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid

2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid (PubChem CID 141194834) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid
PubChem CID141194834
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)C2CNCCN2C(c2ccccc2)c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C26H28N2O4S/c1-19-10-12-23(13-11-19)33(31,32)24-18-27-14-15-28(24)26(21-7-3-2-4-8-21)22-9-5-6-20(16-22)17-25(29)30/h2-13,16,24,26-27H,14-15,17-18H2,1H3,(H,29,30)
InChIKeyONRAEGXVBCZUOR-UHFFFAOYSA-N
XLogP3.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid (CID 141194834) is 2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid is Cc1ccc(S(=O)(=O)C2CNCCN2C(c2ccccc2)c2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid?
The InChIKey is ONRAEGXVBCZUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-19-10-12-23(13-11-19)33(31,32)24-18-27-14-15-28(24)26(21-7-3-2-4-8-21)22-9-5-6-20(16-22)17-25(29)30/h2-13,16,24,26-27H,14-15,17-18H2,1H3,(H,29,30).
What are the key properties of 2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid?
2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid has a molecular weight of 464.59 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethyl]phenyl]acetic acid is sourced from PubChem (CID 141194834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).