N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide

C22H21ClF4N2O3S — CID 169240341

IUPACN-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@@H]1[C@H](F)CN1C(=O)[C@@H]1C[C@@]1(F)c1ccc(Cl)cc1-c1c(F)cccc1F
InChIInChI=1S/C22H21ClF4N2O3S/c1-2-33(31,32)28-10-19-18(26)11-29(19)21(30)15-9-22(15,27)14-7-6-12(23)8-13(14)20-16(24)4-3-5-17(20)25/h3-8,15,18-19,28H,2,9-11H2,1H3/t15-,18+,19+,22+/m0/s1
InChIKeyPJKLCGHADHZKRY-DJZBOODTSA-N
MW504.93 g/mol
LogP3.96
Rot. Bonds7

About N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide

N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide (PubChem CID 169240341) has the molecular formula C22H21ClF4N2O3S and a molecular weight of 504.93 g/mol. Its IUPAC name is N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
PubChem CID169240341
Molecular FormulaC22H21ClF4N2O3S
Molecular Weight504.93 g/mol
Exact Mass504.09
IUPAC NameN-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@@H]1[C@H](F)CN1C(=O)[C@@H]1C[C@@]1(F)c1ccc(Cl)cc1-c1c(F)cccc1F
InChIInChI=1S/C22H21ClF4N2O3S/c1-2-33(31,32)28-10-19-18(26)11-29(19)21(30)15-9-22(15,27)14-7-6-12(23)8-13(14)20-16(24)4-3-5-17(20)25/h3-8,15,18-19,28H,2,9-11H2,1H3/t15-,18+,19+,22+/m0/s1
InChIKeyPJKLCGHADHZKRY-DJZBOODTSA-N
XLogP3.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3-chlorophenyl)methylsulfonyl]-2-methylazetidine-2-carboxamide
CID 49778862
N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617108
N-[(2S,3R)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617168
N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617216
N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617287
N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617350
N-[(2S,3R)-2-[[3-(5-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
CID 154617353
N-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617402
N-[(2S,3R,4S)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617404
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617412
N-[(2S,3R)-2-[[3-(3-chloro-5-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
CID 154617487
N-[(2S,3R)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
CID 154617514

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide (CID 169240341) is N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NC[C@@H]1[C@H](F)CN1C(=O)[C@@H]1C[C@@]1(F)c1ccc(Cl)cc1-c1c(F)cccc1F.
What is the InChIKey of N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
The InChIKey is PJKLCGHADHZKRY-DJZBOODTSA-N. The full InChI is InChI=1S/C22H21ClF4N2O3S/c1-2-33(31,32)28-10-19-18(26)11-29(19)21(30)15-9-22(15,27)14-7-6-12(23)8-13(14)20-16(24)4-3-5-17(20)25/h3-8,15,18-19,28H,2,9-11H2,1H3/t15-,18+,19+,22+/m0/s1.
What are the key properties of N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide has a molecular weight of 504.93 g/mol, XLogP of 3.96, 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-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 169240341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).