4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid

C25H27N3O5S — CID 46291945

IUPAC4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(N2CCN(c3ccc(C(=O)O)cc3NS(=O)(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C25H27N3O5S/c1-18-5-3-4-6-24(18)34(31,32)26-22-17-19(25(29)30)7-12-23(22)28-15-13-27(14-16-28)20-8-10-21(33-2)11-9-20/h3-12,17,26H,13-16H2,1-2H3,(H,29,30)
InChIKeyPYXWJBSJYJSUML-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.83
Rot. Bonds7

About 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid

4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 46291945) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID46291945
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(N2CCN(c3ccc(C(=O)O)cc3NS(=O)(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C25H27N3O5S/c1-18-5-3-4-6-24(18)34(31,32)26-22-17-19(25(29)30)7-12-23(22)28-15-13-27(14-16-28)20-8-10-21(33-2)11-9-20/h3-12,17,26H,13-16H2,1-2H3,(H,29,30)
InChIKeyPYXWJBSJYJSUML-UHFFFAOYSA-N
XLogP3.83
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291912
3-[(2-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767039
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46291928
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 46291907
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054110
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 46291835
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291737
4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291817
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259
4-fluoro-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 63000199
2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 5178494

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid (CID 46291945) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid is COc1ccc(N2CCN(c3ccc(C(=O)O)cc3NS(=O)(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is PYXWJBSJYJSUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-18-5-3-4-6-24(18)34(31,32)26-22-17-19(25(29)30)7-12-23(22)28-15-13-27(14-16-28)20-8-10-21(33-2)11-9-20/h3-12,17,26H,13-16H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid?
4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 481.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).