2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

C23H21F5N2O3S — CID 46830894

IUPAC2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESO=S(=O)(CCN1CC(F)(F)C1)N(Cc1ccc(OC(F)(F)F)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H21F5N2O3S/c24-22(25)15-29(16-22)11-12-34(31,32)30(20-8-7-18-3-1-2-4-19(18)13-20)14-17-5-9-21(10-6-17)33-23(26,27)28/h1-10,13H,11-12,14-16H2
InChIKeyGILSLIXRJPNMRT-UHFFFAOYSA-N
MW500.49 g/mol
LogP5.03
Rot. Bonds8

About 2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide

2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (PubChem CID 46830894) has the molecular formula C23H21F5N2O3S and a molecular weight of 500.49 g/mol. Its IUPAC name is 2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
PubChem CID46830894
Molecular FormulaC23H21F5N2O3S
Molecular Weight500.49 g/mol
Exact Mass500.12
IUPAC Name2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
SMILESO=S(=O)(CCN1CC(F)(F)C1)N(Cc1ccc(OC(F)(F)F)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H21F5N2O3S/c24-22(25)15-29(16-22)11-12-34(31,32)30(20-8-7-18-3-1-2-4-19(18)13-20)14-17-5-9-21(10-6-17)33-23(26,27)28/h1-10,13H,11-12,14-16H2
InChIKeyGILSLIXRJPNMRT-UHFFFAOYSA-N
XLogP5.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide (CID 46830894) is 2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for 2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for 2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is O=S(=O)(CCN1CC(F)(F)C1)N(Cc1ccc(OC(F)(F)F)cc1)c1ccc2ccccc2c1.
What is the InChIKey of 2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
The InChIKey is GILSLIXRJPNMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N2O3S/c24-22(25)15-29(16-22)11-12-34(31,32)30(20-8-7-18-3-1-2-4-19(18)13-20)14-17-5-9-21(10-6-17)33-23(26,27)28/h1-10,13H,11-12,14-16H2.
What are the key properties of 2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide?
2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide has a molecular weight of 500.49 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazetidin-1-yl)-N-naphthalen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 46830894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).