4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid

C19H22N2O5S — CID 2052118

IUPAC4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)O)cc3)CC2)c(C)c1
InChIInChI=1S/C19H22N2O5S/c1-14-13-17(26-2)7-8-18(14)27(24,25)21-11-9-20(10-12-21)16-5-3-15(4-6-16)19(22)23/h3-8,13H,9-12H2,1-2H3,(H,22,23)
InChIKeyWJKQHBHKMNTQLM-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.21
Rot. Bonds5

About 4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid

4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid (PubChem CID 2052118) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid
PubChem CID2052118
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)O)cc3)CC2)c(C)c1
InChIInChI=1S/C19H22N2O5S/c1-14-13-17(26-2)7-8-18(14)27(24,25)21-11-9-20(10-12-21)16-5-3-15(4-6-16)19(22)23/h3-8,13H,9-12H2,1-2H3,(H,22,23)
InChIKeyWJKQHBHKMNTQLM-UHFFFAOYSA-N
XLogP2.21
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic 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 4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid (CID 2052118) is 4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid is COc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)O)cc3)CC2)c(C)c1.
What is the InChIKey of 4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid?
The InChIKey is WJKQHBHKMNTQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14-13-17(26-2)7-8-18(14)27(24,25)21-11-9-20(10-12-21)16-5-3-15(4-6-16)19(22)23/h3-8,13H,9-12H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid?
4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 2052118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).