N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide

C22H22ClF3N2O3S — CID 176848316

IUPACN-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-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(F)cc1-c1ccccc1Cl
InChIInChI=1S/C22H22ClF3N2O3S/c1-2-32(30,31)27-11-20-19(25)12-28(20)21(29)17-10-22(17,26)16-8-7-13(24)9-15(16)14-5-3-4-6-18(14)23/h3-9,17,19-20,27H,2,10-12H2,1H3/t17-,19-,20-,22+/m1/s1
InChIKeyCKBZBLUIZKGQTM-RQGSJKACSA-N
MW486.94 g/mol
LogP3.82
Rot. Bonds7

About N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide

N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide (PubChem CID 176848316) has the molecular formula C22H22ClF3N2O3S and a molecular weight of 486.94 g/mol. Its IUPAC name is N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
PubChem CID176848316
Molecular FormulaC22H22ClF3N2O3S
Molecular Weight486.94 g/mol
Exact Mass486.10
IUPAC NameN-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-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(F)cc1-c1ccccc1Cl
InChIInChI=1S/C22H22ClF3N2O3S/c1-2-32(30,31)27-11-20-19(25)12-28(20)21(29)17-10-22(17,26)16-8-7-13(24)9-15(16)14-5-3-4-6-18(14)23/h3-9,17,19-20,27H,2,10-12H2,1H3/t17-,19-,20-,22+/m1/s1
InChIKeyCKBZBLUIZKGQTM-RQGSJKACSA-N
XLogP3.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chloro-6-fluorophenyl)acetyl]-N-cyclopentylazetidine-3-sulfonamide
CID 132378149
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]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617350
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)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617534
N-[(2S,3R)-2-[[5-chloro-2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 155025680
1-[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone
CID 157457723
[(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone
CID 169240022
N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
CID 169240032

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide (CID 176848316) is N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-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(F)cc1-c1ccccc1Cl.
What is the InChIKey of N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
The InChIKey is CKBZBLUIZKGQTM-RQGSJKACSA-N. The full InChI is InChI=1S/C22H22ClF3N2O3S/c1-2-32(30,31)27-11-20-19(25)12-28(20)21(29)17-10-22(17,26)16-8-7-13(24)9-15(16)14-5-3-4-6-18(14)23/h3-9,17,19-20,27H,2,10-12H2,1H3/t17-,19-,20-,22+/m1/s1.
What are the key properties of N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide has a molecular weight of 486.94 g/mol, XLogP of 3.82, 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-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 176848316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).