4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid

C10H20N2O4S — CID 43628914

IUPAC4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid
SMILESCS(=O)(=O)N1CCC(NCCCC(=O)O)CC1
InChIInChI=1S/C10H20N2O4S/c1-17(15,16)12-7-4-9(5-8-12)11-6-2-3-10(13)14/h9,11H,2-8H2,1H3,(H,13,14)
InChIKeyJAXSYUIUCUESNN-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.14
Rot. Bonds6

About 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid

4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid (PubChem CID 43628914) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid
PubChem CID43628914
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid
SMILESCS(=O)(=O)N1CCC(NCCCC(=O)O)CC1
InChIInChI=1S/C10H20N2O4S/c1-17(15,16)12-7-4-9(5-8-12)11-6-2-3-10(13)14/h9,11H,2-8H2,1H3,(H,13,14)
InChIKeyJAXSYUIUCUESNN-UHFFFAOYSA-N
XLogP-0.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid (CID 43628914) is 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid is CS(=O)(=O)N1CCC(NCCCC(=O)O)CC1.
What is the InChIKey of 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid?
The InChIKey is JAXSYUIUCUESNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-17(15,16)12-7-4-9(5-8-12)11-6-2-3-10(13)14/h9,11H,2-8H2,1H3,(H,13,14).
What are the key properties of 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid?
4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid has a molecular weight of 264.35 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 43628914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).