2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide

C22H26F2N2O3S — CID 11247581

IUPAC2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2cccc(F)c2F)(c2ccccc2)CC1
InChIInChI=1S/C22H26F2N2O3S/c1-2-15-30(28,29)26-13-11-22(12-14-26,17-7-4-3-5-8-17)16-25-21(27)18-9-6-10-19(23)20(18)24/h3-10H,2,11-16H2,1H3,(H,25,27)
InChIKeyFWKASPKBDJPIMW-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.47
Rot. Bonds7

About 2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide

2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide (PubChem CID 11247581) has the molecular formula C22H26F2N2O3S and a molecular weight of 436.52 g/mol. Its IUPAC name is 2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide
PubChem CID11247581
Molecular FormulaC22H26F2N2O3S
Molecular Weight436.52 g/mol
Exact Mass436.16
IUPAC Name2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2cccc(F)c2F)(c2ccccc2)CC1
InChIInChI=1S/C22H26F2N2O3S/c1-2-15-30(28,29)26-13-11-22(12-14-26,17-7-4-3-5-8-17)16-25-21(27)18-9-6-10-19(23)20(18)24/h3-10H,2,11-16H2,1H3,(H,25,27)
InChIKeyFWKASPKBDJPIMW-UHFFFAOYSA-N
XLogP3.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide (CID 11247581) is 2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2cccc(F)c2F)(c2ccccc2)CC1.
What is the InChIKey of 2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide?
The InChIKey is FWKASPKBDJPIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3S/c1-2-15-30(28,29)26-13-11-22(12-14-26,17-7-4-3-5-8-17)16-25-21(27)18-9-6-10-19(23)20(18)24/h3-10H,2,11-16H2,1H3,(H,25,27).
What are the key properties of 2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide?
2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide has a molecular weight of 436.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 11247581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).