4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid

C24H28ClFN2O6S — CID 175467208

IUPAC4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(CCCOc1ccc(F)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C24H28ClFN2O6S/c1-24(2,10-3-15-34-21-9-6-18(26)16-20(21)25)23(31)27-11-13-28(14-12-27)35(32,33)19-7-4-17(5-8-19)22(29)30/h4-9,16H,3,10-15H2,1-2H3,(H,29,30)
InChIKeyRIABUIGYJYZXBU-UHFFFAOYSA-N
MW527.01 g/mol
LogP3.90
Rot. Bonds9

About 4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid

4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 175467208) has the molecular formula C24H28ClFN2O6S and a molecular weight of 527.01 g/mol. Its IUPAC name is 4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid
PubChem CID175467208
Molecular FormulaC24H28ClFN2O6S
Molecular Weight527.01 g/mol
Exact Mass526.13
IUPAC Name4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(CCCOc1ccc(F)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C24H28ClFN2O6S/c1-24(2,10-3-15-34-21-9-6-18(26)16-20(21)25)23(31)27-11-13-28(14-12-27)35(32,33)19-7-4-17(5-8-19)22(29)30/h4-9,16H,3,10-15H2,1-2H3,(H,29,30)
InChIKeyRIABUIGYJYZXBU-UHFFFAOYSA-N
XLogP3.90
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.01
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic 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

5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467278
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467291
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 175467274
4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid
CID 142457500
5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one
CID 175467251
3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 55772570
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one
CID 175467290
3-[4-[2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467248
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-5-(3,4-difluorophenoxy)-2,2-dimethylpentan-1-one
CID 175467261
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
5-(3,4-difluorophenoxy)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 175467183
2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 175467284

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid (CID 175467208) is 4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid is CC(C)(CCCOc1ccc(F)cc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is RIABUIGYJYZXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O6S/c1-24(2,10-3-15-34-21-9-6-18(26)16-20(21)25)23(31)27-11-13-28(14-12-27)35(32,33)19-7-4-17(5-8-19)22(29)30/h4-9,16H,3,10-15H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid?
4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 527.01 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 175467208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).