1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

C13H22N4O6S — CID 54691715

IUPAC1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCN(C)S(=O)(=O)N1CCN(CCN2CC(C(=O)O)=C(O)C2=O)CC1
InChIInChI=1S/C13H22N4O6S/c1-14(2)24(22,23)17-7-4-15(5-8-17)3-6-16-9-10(13(20)21)11(18)12(16)19/h18H,3-9H2,1-2H3,(H,20,21)
InChIKeyKAXWNMCKLLSQRX-UHFFFAOYSA-N
MW362.41 g/mol
LogP-1.85
Rot. Bonds6

About 1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 54691715) has the molecular formula C13H22N4O6S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID54691715
Molecular FormulaC13H22N4O6S
Molecular Weight362.41 g/mol
Exact Mass362.13
IUPAC Name1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCN(C)S(=O)(=O)N1CCN(CCN2CC(C(=O)O)=C(O)C2=O)CC1
InChIInChI=1S/C13H22N4O6S/c1-14(2)24(22,23)17-7-4-15(5-8-17)3-6-16-9-10(13(20)21)11(18)12(16)19/h18H,3-9H2,1-2H3,(H,20,21)
InChIKeyKAXWNMCKLLSQRX-UHFFFAOYSA-N
XLogP-1.85
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (CID 54691715) is 1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is CN(C)S(=O)(=O)N1CCN(CCN2CC(C(=O)O)=C(O)C2=O)CC1.
What is the InChIKey of 1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is KAXWNMCKLLSQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O6S/c1-14(2)24(22,23)17-7-4-15(5-8-17)3-6-16-9-10(13(20)21)11(18)12(16)19/h18H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 362.41 g/mol, XLogP of -1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).