(1-but-2-enoylpiperidin-2-yl) benzenesulfonate

C15H19NO4S — CID 141407066

IUPAC(1-but-2-enoylpiperidin-2-yl) benzenesulfonate
SMILESCC=CC(=O)N1CCCCC1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO4S/c1-2-8-14(17)16-12-7-6-11-15(16)20-21(18,19)13-9-4-3-5-10-13/h2-5,8-10,15H,6-7,11-12H2,1H3
InChIKeyZLISFIFJQYKLIE-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.31
Rot. Bonds4

About (1-but-2-enoylpiperidin-2-yl) benzenesulfonate

(1-but-2-enoylpiperidin-2-yl) benzenesulfonate (PubChem CID 141407066) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (1-but-2-enoylpiperidin-2-yl) benzenesulfonate.

Molecular Properties

Compound Name(1-but-2-enoylpiperidin-2-yl) benzenesulfonate
PubChem CID141407066
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(1-but-2-enoylpiperidin-2-yl) benzenesulfonate
SMILESCC=CC(=O)N1CCCCC1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO4S/c1-2-8-14(17)16-12-7-6-11-15(16)20-21(18,19)13-9-4-3-5-10-13/h2-5,8-10,15H,6-7,11-12H2,1H3
InChIKeyZLISFIFJQYKLIE-UHFFFAOYSA-N
XLogP2.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-but-2-enoylpiperidin-2-yl) benzenesulfonate?
The IUPAC name of (1-but-2-enoylpiperidin-2-yl) benzenesulfonate (CID 141407066) is (1-but-2-enoylpiperidin-2-yl) benzenesulfonate.
What is the SMILES notation for (1-but-2-enoylpiperidin-2-yl) benzenesulfonate?
The canonical SMILES for (1-but-2-enoylpiperidin-2-yl) benzenesulfonate is CC=CC(=O)N1CCCCC1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (1-but-2-enoylpiperidin-2-yl) benzenesulfonate?
The InChIKey is ZLISFIFJQYKLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-2-8-14(17)16-12-7-6-11-15(16)20-21(18,19)13-9-4-3-5-10-13/h2-5,8-10,15H,6-7,11-12H2,1H3.
What are the key properties of (1-but-2-enoylpiperidin-2-yl) benzenesulfonate?
(1-but-2-enoylpiperidin-2-yl) benzenesulfonate has a molecular weight of 309.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-2-enoylpiperidin-2-yl) benzenesulfonate is sourced from PubChem (CID 141407066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).