N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

C21H26FN3O3S — CID 91008118

IUPACN-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(F)n2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-2-15-29(27,28)25-13-11-21(12-14-25,18-9-6-10-19(22)24-18)16-23-20(26)17-7-4-3-5-8-17/h3-10H,2,11-16H2,1H3,(H,23,26)
InChIKeyOJBSKBZVTGFFKW-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.72
Rot. Bonds7

About N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide

N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 91008118) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID91008118
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(F)n2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-2-15-29(27,28)25-13-11-21(12-14-25,18-9-6-10-19(22)24-18)16-23-20(26)17-7-4-3-5-8-17/h3-10H,2,11-16H2,1H3,(H,23,26)
InChIKeyOJBSKBZVTGFFKW-UHFFFAOYSA-N
XLogP2.72
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide (CID 91008118) is N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(F)n2)CC1.
What is the InChIKey of N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is OJBSKBZVTGFFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-2-15-29(27,28)25-13-11-21(12-14-25,18-9-6-10-19(22)24-18)16-23-20(26)17-7-4-3-5-8-17/h3-10H,2,11-16H2,1H3,(H,23,26).
What are the key properties of N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide?
N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 419.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-fluoro-2-pyridinyl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 91008118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).