N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide

C23H25F3N2O3S — CID 176848658

IUPACN-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide
SMILESCc1ccc(C2(F)CC2C(=O)N2C[C@@H](C)[C@H]2CNS(C)(=O)=O)c(-c2c(F)cccc2F)c1
InChIInChI=1S/C23H25F3N2O3S/c1-13-7-8-16(15(9-13)21-18(24)5-4-6-19(21)25)23(26)10-17(23)22(29)28-12-14(2)20(28)11-27-32(3,30)31/h4-9,14,17,20,27H,10-12H2,1-3H3/t14-,17?,20-,23?/m1/s1
InChIKeyTXTOQYKPTIHXPW-GSIOMZEFSA-N
MW466.53 g/mol
LogP3.52
Rot. Bonds6

About N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide

N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide (PubChem CID 176848658) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide
PubChem CID176848658
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC NameN-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide
SMILESCc1ccc(C2(F)CC2C(=O)N2C[C@@H](C)[C@H]2CNS(C)(=O)=O)c(-c2c(F)cccc2F)c1
InChIInChI=1S/C23H25F3N2O3S/c1-13-7-8-16(15(9-13)21-18(24)5-4-6-19(21)25)23(26)10-17(23)22(29)28-12-14(2)20(28)11-27-32(3,30)31/h4-9,14,17,20,27H,10-12H2,1-3H3/t14-,17?,20-,23?/m1/s1
InChIKeyTXTOQYKPTIHXPW-GSIOMZEFSA-N
XLogP3.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(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)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
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-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849009
N-[[(2S)-1-[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-1-(methoxymethyl)cyclopropanecarbonyl]azetidin-2-yl]methyl]methanesulfonamide
CID 176848489
N-[(3S)-1-[(1S,2S)-2-fluoro-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848858

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide (CID 176848658) is N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide is Cc1ccc(C2(F)CC2C(=O)N2C[C@@H](C)[C@H]2CNS(C)(=O)=O)c(-c2c(F)cccc2F)c1.
What is the InChIKey of N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide?
The InChIKey is TXTOQYKPTIHXPW-GSIOMZEFSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c1-13-7-8-16(15(9-13)21-18(24)5-4-6-19(21)25)23(26)10-17(23)22(29)28-12-14(2)20(28)11-27-32(3,30)31/h4-9,14,17,20,27H,10-12H2,1-3H3/t14-,17?,20-,23?/m1/s1.
What are the key properties of N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide?
N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide has a molecular weight of 466.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R)-1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 176848658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).