2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid

C12H18N4O4S — CID 61454803

IUPAC2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C12H18N4O4S/c1-9(11(17)18)21(19,20)15-10-4-2-7-16(8-10)12-13-5-3-6-14-12/h3,5-6,9-10,15H,2,4,7-8H2,1H3,(H,17,18)
InChIKeyKZGURQIHQYLLMM-UHFFFAOYSA-N
MW314.37 g/mol
LogP-0.16
Rot. Bonds5

About 2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid

2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid (PubChem CID 61454803) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid
PubChem CID61454803
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NC1CCCN(c2ncccn2)C1
InChIInChI=1S/C12H18N4O4S/c1-9(11(17)18)21(19,20)15-10-4-2-7-16(8-10)12-13-5-3-6-14-12/h3,5-6,9-10,15H,2,4,7-8H2,1H3,(H,17,18)
InChIKeyKZGURQIHQYLLMM-UHFFFAOYSA-N
XLogP-0.16
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid (CID 61454803) is 2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)NC1CCCN(c2ncccn2)C1.
What is the InChIKey of 2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid?
The InChIKey is KZGURQIHQYLLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-9(11(17)18)21(19,20)15-10-4-2-7-16(8-10)12-13-5-3-6-14-12/h3,5-6,9-10,15H,2,4,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid?
2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid has a molecular weight of 314.37 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid is sourced from PubChem (CID 61454803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).