N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide

C23H25F3N2O3S — CID 176849067

IUPACN-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide
SMILESCC[C@@H]1CN(C(=O)[C@@H]2C[C@@]2(F)c2ccccc2-c2c(F)cccc2F)[C@H]1CNS(C)(=O)=O
InChIInChI=1S/C23H25F3N2O3S/c1-3-14-13-28(20(14)12-27-32(2,30)31)22(29)17-11-23(17,26)16-8-5-4-7-15(16)21-18(24)9-6-10-19(21)25/h4-10,14,17,20,27H,3,11-13H2,1-2H3/t14-,17+,20+,23-/m1/s1
InChIKeyOQYFWYQIZYEZDI-ZMQLDUJYSA-N
MW466.53 g/mol
LogP3.60
Rot. Bonds7

About N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide

N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide (PubChem CID 176849067) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide
PubChem CID176849067
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC NameN-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide
SMILESCC[C@@H]1CN(C(=O)[C@@H]2C[C@@]2(F)c2ccccc2-c2c(F)cccc2F)[C@H]1CNS(C)(=O)=O
InChIInChI=1S/C23H25F3N2O3S/c1-3-14-13-28(20(14)12-27-32(2,30)31)22(29)17-11-23(17,26)16-8-5-4-7-15(16)21-18(24)9-6-10-19(21)25/h4-10,14,17,20,27H,3,11-13H2,1-2H3/t14-,17+,20+,23-/m1/s1
InChIKeyOQYFWYQIZYEZDI-ZMQLDUJYSA-N
XLogP3.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide (CID 176849067) is N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide is CC[C@@H]1CN(C(=O)[C@@H]2C[C@@]2(F)c2ccccc2-c2c(F)cccc2F)[C@H]1CNS(C)(=O)=O.
What is the InChIKey of N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide?
The InChIKey is OQYFWYQIZYEZDI-ZMQLDUJYSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c1-3-14-13-28(20(14)12-27-32(2,30)31)22(29)17-11-23(17,26)16-8-5-4-7-15(16)21-18(24)9-6-10-19(21)25/h4-10,14,17,20,27H,3,11-13H2,1-2H3/t14-,17+,20+,23-/m1/s1.
What are the key properties of N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide?
N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide has a molecular weight of 466.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 176849067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).