(1-benzoylpiperidin-4-yl) methanesulfonate

C13H17NO4S — CID 15615416

IUPAC(1-benzoylpiperidin-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C13H17NO4S/c1-19(16,17)18-12-7-9-14(10-8-12)13(15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyAMLJVESXHIAPOA-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.27
Rot. Bonds3

About (1-benzoylpiperidin-4-yl) methanesulfonate

(1-benzoylpiperidin-4-yl) methanesulfonate (PubChem CID 15615416) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (1-benzoylpiperidin-4-yl) methanesulfonate.

Molecular Properties

Compound Name(1-benzoylpiperidin-4-yl) methanesulfonate
PubChem CID15615416
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(1-benzoylpiperidin-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C13H17NO4S/c1-19(16,17)18-12-7-9-14(10-8-12)13(15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyAMLJVESXHIAPOA-UHFFFAOYSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate
CID 54099582
(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate
CID 144697951
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
(4-methylsulfanylpiperidin-1-yl)-phenylmethanone
CID 58285191
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-phenylmethanone
CID 72717309
(4-methoxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110725293
4-(1-benzoylpiperidin-4-yl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204715

Frequently Asked Questions

What is the IUPAC name of (1-benzoylpiperidin-4-yl) methanesulfonate?
The IUPAC name of (1-benzoylpiperidin-4-yl) methanesulfonate (CID 15615416) is (1-benzoylpiperidin-4-yl) methanesulfonate.
What is the SMILES notation for (1-benzoylpiperidin-4-yl) methanesulfonate?
The canonical SMILES for (1-benzoylpiperidin-4-yl) methanesulfonate is CS(=O)(=O)OC1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (1-benzoylpiperidin-4-yl) methanesulfonate?
The InChIKey is AMLJVESXHIAPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19(16,17)18-12-7-9-14(10-8-12)13(15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of (1-benzoylpiperidin-4-yl) methanesulfonate?
(1-benzoylpiperidin-4-yl) methanesulfonate has a molecular weight of 283.35 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoylpiperidin-4-yl) methanesulfonate is sourced from PubChem (CID 15615416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).