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

C23H23F3N2O4S — CID 176848575

IUPACN-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide
SMILESCC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@@]2(F)c2ccccc2-c2c(F)cccc2F)[C@H]1CNS(C)(=O)=O
InChIInChI=1S/C23H23F3N2O4S/c1-13(29)15-12-28(20(15)11-27-33(2,31)32)22(30)17-10-23(17,26)16-7-4-3-6-14(16)21-18(24)8-5-9-19(21)25/h3-9,15,17,20,27H,10-12H2,1-2H3/t15-,17-,20-,23+/m0/s1
InChIKeyVCJMOOIIDBGLTP-RWNBKVOJSA-N
MW480.51 g/mol
LogP2.78
Rot. Bonds7

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

N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide (PubChem CID 176848575) has the molecular formula C23H23F3N2O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide
PubChem CID176848575
Molecular FormulaC23H23F3N2O4S
Molecular Weight480.51 g/mol
Exact Mass480.13
IUPAC NameN-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide
SMILESCC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@@]2(F)c2ccccc2-c2c(F)cccc2F)[C@H]1CNS(C)(=O)=O
InChIInChI=1S/C23H23F3N2O4S/c1-13(29)15-12-28(20(15)11-27-33(2,31)32)22(30)17-10-23(17,26)16-7-4-3-6-14(16)21-18(24)8-5-9-19(21)25/h3-9,15,17,20,27H,10-12H2,1-2H3/t15-,17-,20-,23+/m0/s1
InChIKeyVCJMOOIIDBGLTP-RWNBKVOJSA-N
XLogP2.78
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-ethylazetidin-2-yl]methyl]methanesulfonamide
CID 176849067
N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide
CID 176848658
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-[(3S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
CID 176848763
N-[(1S)-1-[(2S)-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]ethyl]methanesulfonamide
CID 169240120
[2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropyl]-piperidin-1-ylmethanone
CID 170293931
N-[[1-[2-[2-(2,6-difluorophenyl)phenyl]-1-methylcyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide
CID 176849170
N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide
CID 176848998
N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848858
N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide
CID 176848813
N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide
CID 176849050
N-[[(2S)-1-[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-1-(methoxymethyl)cyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide
CID 176848489

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide (CID 176848575) is N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide is CC(=O)[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)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide?
The InChIKey is VCJMOOIIDBGLTP-RWNBKVOJSA-N. The full InChI is InChI=1S/C23H23F3N2O4S/c1-13(29)15-12-28(20(15)11-27-33(2,31)32)22(30)17-10-23(17,26)16-7-4-3-6-14(16)21-18(24)8-5-9-19(21)25/h3-9,15,17,20,27H,10-12H2,1-2H3/t15-,17-,20-,23+/m0/s1.
What are the key properties of N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide?
N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide has a molecular weight of 480.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-3-acetyl-1-[(1S,2S)-2-[2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 176848575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).