N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide

C22H23F3N2O3S — CID 169240120

IUPACN-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)[C@@H]1CCN1C(=O)[C@@H]1C[C@@]1(F)c1ccccc1-c1c(F)cccc1F
InChIInChI=1S/C22H23F3N2O3S/c1-13(26-31(2,29)30)19-10-11-27(19)21(28)16-12-22(16,25)15-7-4-3-6-14(15)20-17(23)8-5-9-18(20)24/h3-9,13,16,19,26H,10-12H2,1-2H3/t13-,16-,19-,22+/m0/s1
InChIKeyVYUDUNDSUZNTOB-ZXDPATPXSA-N
MW452.50 g/mol
LogP3.36
Rot. Bonds6

About N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide

N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide (PubChem CID 169240120) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide
PubChem CID169240120
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC NameN-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide
SMILESC[C@H](NS(C)(=O)=O)[C@@H]1CCN1C(=O)[C@@H]1C[C@@]1(F)c1ccccc1-c1c(F)cccc1F
InChIInChI=1S/C22H23F3N2O3S/c1-13(26-31(2,29)30)19-10-11-27(19)21(28)16-12-22(16,25)15-7-4-3-6-14(15)20-17(23)8-5-9-18(20)24/h3-9,13,16,19,26H,10-12H2,1-2H3/t13-,16-,19-,22+/m0/s1
InChIKeyVYUDUNDSUZNTOB-ZXDPATPXSA-N
XLogP3.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-[(2S,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]ethyl]methanesulfonamide
CID 176848871
N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide
CID 176848575
N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide
CID 176849067
N-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
CID 176848763
[2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropyl]-piperidin-1-ylmethanone
CID 170293931
N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide
CID 174141718
N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide
CID 176848658
N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848858
N-[[1-[2-[2-(2,6-difluorophenyl)phenyl]-1-methylcyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide
CID 176849170
N-[2-[[3-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461642
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461108
N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide
CID 176848998

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide (CID 169240120) is N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide is C[C@H](NS(C)(=O)=O)[C@@H]1CCN1C(=O)[C@@H]1C[C@@]1(F)c1ccccc1-c1c(F)cccc1F.
What is the InChIKey of N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide?
The InChIKey is VYUDUNDSUZNTOB-ZXDPATPXSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c1-13(26-31(2,29)30)19-10-11-27(19)21(28)16-12-22(16,25)15-7-4-3-6-14(15)20-17(23)8-5-9-18(20)24/h3-9,13,16,19,26H,10-12H2,1-2H3/t13-,16-,19-,22+/m0/s1.
What are the key properties of N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide?
N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide has a molecular weight of 452.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 169240120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).