(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate

C15H19NO4S — CID 90303703

IUPAC(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
SMILESC=CC(=O)N1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H19NO4S/c1-3-15(17)16-10-8-13(9-11-16)20-21(18,19)14-6-4-12(2)5-7-14/h3-7,13H,1,8-11H2,2H3
InChIKeyXKAOGJXMKDSICG-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.88
Rot. Bonds4

About (1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate

(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate (PubChem CID 90303703) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
PubChem CID90303703
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
SMILESC=CC(=O)N1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H19NO4S/c1-3-15(17)16-10-8-13(9-11-16)20-21(18,19)14-6-4-12(2)5-7-14/h3-7,13H,1,8-11H2,2H3
InChIKeyXKAOGJXMKDSICG-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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'}

Analyze (1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate 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-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate (CID 90303703) is (1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate is C=CC(=O)N1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is XKAOGJXMKDSICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-15(17)16-10-8-13(9-11-16)20-21(18,19)14-6-4-12(2)5-7-14/h3-7,13H,1,8-11H2,2H3.
What are the key properties of (1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate?
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 309.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 90303703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).