3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide

C20H22F2N2O3S — CID 11133309

IUPAC3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide
SMILESNC(=O)c1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C20H22F2N2O3S/c21-16-5-4-14(19(22)13-16)6-9-24-10-7-17(8-11-24)28(26,27)18-3-1-2-15(12-18)20(23)25/h1-5,12-13,17H,6-11H2,(H2,23,25)
InChIKeyYPIODQRZHCEAGF-UHFFFAOYSA-N
MW408.47 g/mol
LogP2.54
Rot. Bonds6

About 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide

3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide (PubChem CID 11133309) has the molecular formula C20H22F2N2O3S and a molecular weight of 408.47 g/mol. Its IUPAC name is 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide.

Molecular Properties

Compound Name3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide
PubChem CID11133309
Molecular FormulaC20H22F2N2O3S
Molecular Weight408.47 g/mol
Exact Mass408.13
IUPAC Name3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide
SMILESNC(=O)c1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C20H22F2N2O3S/c21-16-5-4-14(19(22)13-16)6-9-24-10-7-17(8-11-24)28(26,27)18-3-1-2-15(12-18)20(23)25/h1-5,12-13,17H,6-11H2,(H2,23,25)
InChIKeyYPIODQRZHCEAGF-UHFFFAOYSA-N
XLogP2.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide?
The IUPAC name of 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide (CID 11133309) is 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide.
What is the SMILES notation for 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide?
The canonical SMILES for 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide is NC(=O)c1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1.
What is the InChIKey of 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide?
The InChIKey is YPIODQRZHCEAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O3S/c21-16-5-4-14(19(22)13-16)6-9-24-10-7-17(8-11-24)28(26,27)18-3-1-2-15(12-18)20(23)25/h1-5,12-13,17H,6-11H2,(H2,23,25).
What are the key properties of 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide?
3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide has a molecular weight of 408.47 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzamide is sourced from PubChem (CID 11133309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).