5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid

C8H12N2O5S — CID 107435376

IUPAC5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid
SMILESC=CCS(=O)(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C8H12N2O5S/c1-2-3-16(14,15)10-5-7(11)9-4-6(10)8(12)13/h2,6H,1,3-5H2,(H,9,11)(H,12,13)
InChIKeyMPZFDPCOPYVDOP-UHFFFAOYSA-N
MW248.26 g/mol
LogP-1.61
Rot. Bonds4

About 5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid

5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid (PubChem CID 107435376) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid
PubChem CID107435376
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid
SMILESC=CCS(=O)(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C8H12N2O5S/c1-2-3-16(14,15)10-5-7(11)9-4-6(10)8(12)13/h2,6H,1,3-5H2,(H,9,11)(H,12,13)
InChIKeyMPZFDPCOPYVDOP-UHFFFAOYSA-N
XLogP-1.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435332
1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435546
1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435503
5-oxo-1-sulfamoylpiperazine-2-carboxylic acid
CID 107435429
1-(methylsulfamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107435552
1-(4-methoxy-4-oxobutyl)sulfonyl-5-oxopiperazine-2-carboxylic acid
CID 107435343
(2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 79673182
5-oxo-1-(propan-2-ylsulfamoyl)piperazine-2-carboxylic acid
CID 107435281
1-[cyclohexyl(methyl)sulfamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107435221
5-oxo-1-pyridin-3-ylsulfonylpiperazine-2-carboxylic acid
CID 107435224
1-(3-methylsulfonylpropyl)-5-oxopiperazine-2-carboxylic acid
CID 107439659
1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid
CID 107439980

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid (CID 107435376) is 5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid is C=CCS(=O)(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid?
The InChIKey is MPZFDPCOPYVDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5S/c1-2-3-16(14,15)10-5-7(11)9-4-6(10)8(12)13/h2,6H,1,3-5H2,(H,9,11)(H,12,13).
What are the key properties of 5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid?
5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid has a molecular weight of 248.26 g/mol, XLogP of -1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-prop-2-enylsulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 107435376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).