2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid

C26H27N3O5S — CID 46291588

IUPAC2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
SMILESCC(=O)c1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cccc(C)c4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C26H27N3O5S/c1-18-4-3-5-23(16-18)35(33,34)27-21-8-11-25(24(17-21)26(31)32)29-14-12-28(13-15-29)22-9-6-20(7-10-22)19(2)30/h3-11,16-17,27H,12-15H2,1-2H3,(H,31,32)
InChIKeyZLBHINXWWDHJKP-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.02
Rot. Bonds7

About 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid

2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 46291588) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
PubChem CID46291588
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
SMILESCC(=O)c1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cccc(C)c4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C26H27N3O5S/c1-18-4-3-5-23(16-18)35(33,34)27-21-8-11-25(24(17-21)26(31)32)29-14-12-28(13-15-29)22-9-6-20(7-10-22)19(2)30/h3-11,16-17,27H,12-15H2,1-2H3,(H,31,32)
InChIKeyZLBHINXWWDHJKP-UHFFFAOYSA-N
XLogP4.02
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46291585
5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50766923
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid
CID 46362953
3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057125
5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid
CID 50766285
3-methyl-N-[4-(4-propylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 112502665
5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92887947
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid (CID 46291588) is 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid is CC(=O)c1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cccc(C)c4)cc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is ZLBHINXWWDHJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-18-4-3-5-23(16-18)35(33,34)27-21-8-11-25(24(17-21)26(31)32)29-14-12-28(13-15-29)22-9-6-20(7-10-22)19(2)30/h3-11,16-17,27H,12-15H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 493.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).