N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide

C21H30F2N2O4S — CID 16679374

IUPACN-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2F)(CC2CCOCC2)CC1
InChIInChI=1S/C21H30F2N2O4S/c1-2-30(27,28)25-9-7-21(8-10-25,14-16-5-11-29-12-6-16)15-24-20(26)18-4-3-17(22)13-19(18)23/h3-4,13,16H,2,5-12,14-15H2,1H3,(H,24,26)
InChIKeyCNKNFRXLKAZDGF-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.94
Rot. Bonds7

About N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide

N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide (PubChem CID 16679374) has the molecular formula C21H30F2N2O4S and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide
PubChem CID16679374
Molecular FormulaC21H30F2N2O4S
Molecular Weight444.54 g/mol
Exact Mass444.19
IUPAC NameN-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2F)(CC2CCOCC2)CC1
InChIInChI=1S/C21H30F2N2O4S/c1-2-30(27,28)25-9-7-21(8-10-25,14-16-5-11-29-12-6-16)15-24-20(26)18-4-3-17(22)13-19(18)23/h3-4,13,16H,2,5-12,14-15H2,1H3,(H,24,26)
InChIKeyCNKNFRXLKAZDGF-UHFFFAOYSA-N
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide?
The IUPAC name of N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide (CID 16679374) is N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide is CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2F)(CC2CCOCC2)CC1.
What is the InChIKey of N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide?
The InChIKey is CNKNFRXLKAZDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O4S/c1-2-30(27,28)25-9-7-21(8-10-25,14-16-5-11-29-12-6-16)15-24-20(26)18-4-3-17(22)13-19(18)23/h3-4,13,16H,2,5-12,14-15H2,1H3,(H,24,26).
What are the key properties of N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide?
N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide has a molecular weight of 444.54 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-difluorobenzamide is sourced from PubChem (CID 16679374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).