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

C28H28N2O4S — CID 24878035

IUPAC2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(CC(=O)O)ccc3C#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H28N2O4S/c1-22-7-13-27(14-8-22)35(33,34)30-17-15-29(16-18-30)21-26-19-24(20-28(31)32)10-12-25(26)11-9-23-5-3-2-4-6-23/h2-8,10,12-14,19H,15-18,20-21H2,1H3,(H,31,32)
InChIKeyGIGWGQNFWUUMCN-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.53
Rot. Bonds6

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

2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid (PubChem CID 24878035) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid
PubChem CID24878035
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(CC(=O)O)ccc3C#Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H28N2O4S/c1-22-7-13-27(14-8-22)35(33,34)30-17-15-29(16-18-30)21-26-19-24(20-28(31)32)10-12-25(26)11-9-23-5-3-2-4-6-23/h2-8,10,12-14,19H,15-18,20-21H2,1H3,(H,31,32)
InChIKeyGIGWGQNFWUUMCN-UHFFFAOYSA-N
XLogP3.53
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)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

Related Compounds

3-(3-((N-(4-tert-butylbenzyl)phenylsulfonamido)methyl)phenyl)propanoic acid
CID 18376258
{6-Fluoro-4-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-naphthalen-2-yl}-acetic acid
CID 71603976
{6-Fluoro-3-methyl-4-[4-(piperidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711509
US10144731, Example 158
CID 118170011
2-[3-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid
CID 11625610
2-[5-[2,6-Dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 16731379
2-[2-Methyl-5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 16731380
2-[3-[[(4-Butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
CID 18376046
2-[3-[1-(4-Fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid
CID 24863257
2-[5-[1-(4-Fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid
CID 24863260
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
CID 24863688
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
CID 24863692

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid (CID 24878035) is 2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(CC(=O)O)ccc3C#Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid?
The InChIKey is GIGWGQNFWUUMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-22-7-13-27(14-8-22)35(33,34)30-17-15-29(16-18-30)21-26-19-24(20-28(31)32)10-12-25(26)11-9-23-5-3-2-4-6-23/h2-8,10,12-14,19H,15-18,20-21H2,1H3,(H,31,32).
What are the key properties of 2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid?
2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid has a molecular weight of 488.61 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(2-phenylethynyl)phenyl]acetic acid is sourced from PubChem (CID 24878035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).