2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid

C23H23N3O5S2 — CID 46291585

IUPAC2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESCC(=O)c1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C23H23N3O5S2/c1-16(27)17-4-7-19(8-5-17)25-10-12-26(13-11-25)21-9-6-18(15-20(21)23(28)29)24-33(30,31)22-3-2-14-32-22/h2-9,14-15,24H,10-13H2,1H3,(H,28,29)
InChIKeyKSTOEBNKNJYJQJ-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.78
Rot. Bonds7

About 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid

2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid (PubChem CID 46291585) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
PubChem CID46291585
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESCC(=O)c1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C23H23N3O5S2/c1-16(27)17-4-7-19(8-5-17)25-10-12-26(13-11-25)21-9-6-18(15-20(21)23(28)29)24-33(30,31)22-3-2-14-32-22/h2-9,14-15,24H,10-13H2,1H3,(H,28,29)
InChIKeyKSTOEBNKNJYJQJ-UHFFFAOYSA-N
XLogP3.78
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 46291588
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid
CID 46362953
2-carboxy-4-(thiophen-2-ylsulfonylamino)phenolate
CID 54711268
2-methyl-4-(thiophen-2-ylsulfonylamino)benzoic acid
CID 56828335
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid
CID 46298178
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866678
5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid
CID 50766285
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50766279
N-[4-(4-propylpiperazin-1-yl)phenyl]thiophene-2-sulfonamide
CID 112502661
5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766134
N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146062492

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid (CID 46291585) is 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid is CC(=O)c1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cccs4)cc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
The InChIKey is KSTOEBNKNJYJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-16(27)17-4-7-19(8-5-17)25-10-12-26(13-11-25)21-9-6-18(15-20(21)23(28)29)24-33(30,31)22-3-2-14-32-22/h2-9,14-15,24H,10-13H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid?
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid has a molecular weight of 485.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 46291585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).