4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid

C15H20N2O4S — CID 52983630

IUPAC4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C15H20N2O4S/c18-15(19)12-1-3-13(4-2-12)16-6-8-17(9-7-16)14-5-10-22(20,21)11-14/h1-4,14H,5-11H2,(H,18,19)
InChIKeyOCFUMPVNNJSMMF-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.69
Rot. Bonds3

About 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid

4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid (PubChem CID 52983630) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
PubChem CID52983630
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C15H20N2O4S/c18-15(19)12-1-3-13(4-2-12)16-6-8-17(9-7-16)14-5-10-22(20,21)11-14/h1-4,14H,5-11H2,(H,18,19)
InChIKeyOCFUMPVNNJSMMF-UHFFFAOYSA-N
XLogP0.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-4-morpholin-4-ylbenzamide
CID 129357828
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide
CID 22108504
4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid
CID 22713170
5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 127616544
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338
2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 51887690
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone
CID 95390918
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid (CID 52983630) is 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(C3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid?
The InChIKey is OCFUMPVNNJSMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c18-15(19)12-1-3-13(4-2-12)16-6-8-17(9-7-16)14-5-10-22(20,21)11-14/h1-4,14H,5-11H2,(H,18,19).
What are the key properties of 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid?
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid has a molecular weight of 324.40 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 52983630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).