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

C22H20ClF5N2O3S — CID 176849042

IUPACN-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@@H]1[C@H](F)CN1C(=O)C1CC1(F)c1c(F)cc(Cl)cc1-c1c(F)cccc1F
InChIInChI=1S/C22H20ClF5N2O3S/c1-2-34(32,33)29-9-18-17(27)10-30(18)21(31)13-8-22(13,28)20-12(6-11(23)7-16(20)26)19-14(24)4-3-5-15(19)25/h3-7,13,17-18,29H,2,8-10H2,1H3/t13?,17-,18-,22?/m1/s1
InChIKeyGDIFKNOCWDSHCO-YBVNJYDKSA-N
MW522.92 g/mol
LogP4.10
Rot. Bonds7

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

N-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide (PubChem CID 176849042) has the molecular formula C22H20ClF5N2O3S and a molecular weight of 522.92 g/mol. Its IUPAC name is N-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
PubChem CID176849042
Molecular FormulaC22H20ClF5N2O3S
Molecular Weight522.92 g/mol
Exact Mass522.08
IUPAC NameN-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@@H]1[C@H](F)CN1C(=O)C1CC1(F)c1c(F)cc(Cl)cc1-c1c(F)cccc1F
InChIInChI=1S/C22H20ClF5N2O3S/c1-2-34(32,33)29-9-18-17(27)10-30(18)21(31)13-8-22(13,28)20-12(6-11(23)7-16(20)26)19-14(24)4-3-5-15(19)25/h3-7,13,17-18,29H,2,8-10H2,1H3/t13?,17-,18-,22?/m1/s1
InChIKeyGDIFKNOCWDSHCO-YBVNJYDKSA-N
XLogP4.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.92
LogP ≤ 54.10
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-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide (CID 176849042) is N-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NC[C@@H]1[C@H](F)CN1C(=O)C1CC1(F)c1c(F)cc(Cl)cc1-c1c(F)cccc1F.
What is the InChIKey of N-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
The InChIKey is GDIFKNOCWDSHCO-YBVNJYDKSA-N. The full InChI is InChI=1S/C22H20ClF5N2O3S/c1-2-34(32,33)29-9-18-17(27)10-30(18)21(31)13-8-22(13,28)20-12(6-11(23)7-16(20)26)19-14(24)4-3-5-15(19)25/h3-7,13,17-18,29H,2,8-10H2,1H3/t13?,17-,18-,22?/m1/s1.
What are the key properties of N-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide?
N-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide has a molecular weight of 522.92 g/mol, XLogP of 4.10, 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-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 176849042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).