2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid

C13H16N2O5S — CID 43173110

IUPAC2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C13H16N2O5S/c16-12(17)10-21(19,20)15-8-6-14(7-9-15)13(18)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,17)
InChIKeyFHENWRMCEXQMJL-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.14
Rot. Bonds4

About 2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid

2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid (PubChem CID 43173110) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid
PubChem CID43173110
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C13H16N2O5S/c16-12(17)10-21(19,20)15-8-6-14(7-9-15)13(18)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,17)
InChIKeyFHENWRMCEXQMJL-UHFFFAOYSA-N
XLogP-0.14
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone
CID 83093371
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110364704
(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid
CID 171154784
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
(4-aminopiperazin-1-yl)-phenylmethanone
CID 12554633
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid (CID 43173110) is 2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid is O=C(O)CS(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid?
The InChIKey is FHENWRMCEXQMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-12(17)10-21(19,20)15-8-6-14(7-9-15)13(18)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,17).
What are the key properties of 2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid?
2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid has a molecular weight of 312.35 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid is sourced from PubChem (CID 43173110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).