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

C23H24ClF3N2O2S — CID 170295399

IUPACN-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide
SMILESCCS(=O)NC[C@@H]1[C@H](C)CN1C(=O)C1CC1(F)c1ccc(Cl)cc1-c1c(F)cccc1F
InChIInChI=1S/C23H24ClF3N2O2S/c1-3-32(31)28-11-20-13(2)12-29(20)22(30)17-10-23(17,27)16-8-7-14(24)9-15(16)21-18(25)5-4-6-19(21)26/h4-9,13,17,20,28H,3,10-12H2,1-2H3/t13-,17?,20-,23?,32?/m1/s1
InChIKeyHREJWSCHWZEAGU-JCELBJAOSA-N
MW484.97 g/mol
LogP4.59
Rot. Bonds7

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

N-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide (PubChem CID 170295399) has the molecular formula C23H24ClF3N2O2S and a molecular weight of 484.97 g/mol. Its IUPAC name is N-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide.

Molecular Properties

Compound NameN-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide
PubChem CID170295399
Molecular FormulaC23H24ClF3N2O2S
Molecular Weight484.97 g/mol
Exact Mass484.12
IUPAC NameN-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide
SMILESCCS(=O)NC[C@@H]1[C@H](C)CN1C(=O)C1CC1(F)c1ccc(Cl)cc1-c1c(F)cccc1F
InChIInChI=1S/C23H24ClF3N2O2S/c1-3-32(31)28-11-20-13(2)12-29(20)22(30)17-10-23(17,27)16-8-7-14(24)9-15(16)21-18(25)5-4-6-19(21)26/h4-9,13,17,20,28H,3,10-12H2,1-2H3/t13-,17?,20-,23?,32?/m1/s1
InChIKeyHREJWSCHWZEAGU-JCELBJAOSA-N
XLogP4.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
CID 154665316
CID 154665316
N-[(2S,3R)-2-[[5-chloro-2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 155025680
N-[(2S,3R,4S)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfinamide
CID 155044631
1-[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone
CID 157457723
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-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide?
The IUPAC name of N-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide (CID 170295399) is N-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide.
What is the SMILES notation for N-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide?
The canonical SMILES for N-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide is CCS(=O)NC[C@@H]1[C@H](C)CN1C(=O)C1CC1(F)c1ccc(Cl)cc1-c1c(F)cccc1F.
What is the InChIKey of N-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide?
The InChIKey is HREJWSCHWZEAGU-JCELBJAOSA-N. The full InChI is InChI=1S/C23H24ClF3N2O2S/c1-3-32(31)28-11-20-13(2)12-29(20)22(30)17-10-23(17,27)16-8-7-14(24)9-15(16)21-18(25)5-4-6-19(21)26/h4-9,13,17,20,28H,3,10-12H2,1-2H3/t13-,17?,20-,23?,32?/m1/s1.
What are the key properties of N-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide?
N-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide has a molecular weight of 484.97 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide is sourced from PubChem (CID 170295399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).