N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide

C20H18Cl2FN3O4S — CID 156743275

IUPACN-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide
SMILESN#Cc1ccc(OCC2(CNC(=O)CO)CN(S(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIInChI=1S/C20H18Cl2FN3O4S/c21-14-2-4-18(16(22)5-14)31(29)26-10-20(11-26,9-25-19(28)8-27)12-30-15-3-1-13(7-24)17(23)6-15/h1-6,27H,8-12H2,(H,25,28)
InChIKeyVVUZFNYFPCTCHL-UHFFFAOYSA-N
MW486.35 g/mol
LogP2.52
Rot. Bonds8

About N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide

N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide (PubChem CID 156743275) has the molecular formula C20H18Cl2FN3O4S and a molecular weight of 486.35 g/mol. Its IUPAC name is N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide
PubChem CID156743275
Molecular FormulaC20H18Cl2FN3O4S
Molecular Weight486.35 g/mol
Exact Mass485.04
IUPAC NameN-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide
SMILESN#Cc1ccc(OCC2(CNC(=O)CO)CN(S(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIInChI=1S/C20H18Cl2FN3O4S/c21-14-2-4-18(16(22)5-14)31(29)26-10-20(11-26,9-25-19(28)8-27)12-30-15-3-1-13(7-24)17(23)6-15/h1-6,27H,8-12H2,(H,25,28)
InChIKeyVVUZFNYFPCTCHL-UHFFFAOYSA-N
XLogP2.52
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide with MolForge

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Related Compounds

4-[[3-(aminomethyl)-1-(2-chloro-4-methylphenyl)sulfinylazetidin-3-yl]methoxy]-2-fluorobenzonitrile;ethane
CID 156743303
2-fluoro-4-[(4-hydroxypiperidin-4-yl)methoxy]benzonitrile
CID 114016295
4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
CID 134379164
[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
CID 175322511
methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate
CID 156743305
2-(3-chloro-4-fluorophenoxy)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]acetamide;hydrochloride
CID 120888896
4-[2-(3-chlorophenyl)-2-oxoethoxy]-2-fluorobenzonitrile
CID 78952755
N-(2-chlorophenyl)-2-(4-cyano-3-fluorophenoxy)acetamide
CID 78952552
2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile
CID 58031835
4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134378665
2-(4-cyano-3-fluorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78952816
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide?
The IUPAC name of N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide (CID 156743275) is N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide?
The canonical SMILES for N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide is N#Cc1ccc(OCC2(CNC(=O)CO)CN(S(=O)c3ccc(Cl)cc3Cl)C2)cc1F.
What is the InChIKey of N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide?
The InChIKey is VVUZFNYFPCTCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O4S/c21-14-2-4-18(16(22)5-14)31(29)26-10-20(11-26,9-25-19(28)8-27)12-30-15-3-1-13(7-24)17(23)6-15/h1-6,27H,8-12H2,(H,25,28).
What are the key properties of N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide?
N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide has a molecular weight of 486.35 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfinylazetidin-3-yl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 156743275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).