4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile

C17H13Cl2FN2O4S — CID 90665456

IUPAC4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIInChI=1S/C17H13Cl2FN2O4S/c18-12-2-4-16(14(19)5-12)27(24,25)22-8-17(23,9-22)10-26-13-3-1-11(7-21)15(20)6-13/h1-6,23H,8-10H2
InChIKeyRZAIRBXIVAVGHE-UHFFFAOYSA-N
MW431.27 g/mol
LogP2.82
Rot. Bonds5

About 4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile

4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile (PubChem CID 90665456) has the molecular formula C17H13Cl2FN2O4S and a molecular weight of 431.27 g/mol. Its IUPAC name is 4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile
PubChem CID90665456
Molecular FormulaC17H13Cl2FN2O4S
Molecular Weight431.27 g/mol
Exact Mass430.00
IUPAC Name4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIInChI=1S/C17H13Cl2FN2O4S/c18-12-2-4-16(14(19)5-12)27(24,25)22-8-17(23,9-22)10-26-13-3-1-11(7-21)15(20)6-13/h1-6,23H,8-10H2
InChIKeyRZAIRBXIVAVGHE-UHFFFAOYSA-N
XLogP2.82
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile (CID 90665456) is 4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile is N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F.
What is the InChIKey of 4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile?
The InChIKey is RZAIRBXIVAVGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN2O4S/c18-12-2-4-16(14(19)5-12)27(24,25)22-8-17(23,9-22)10-26-13-3-1-11(7-21)15(20)6-13/h1-6,23H,8-10H2.
What are the key properties of 4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile?
4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile has a molecular weight of 431.27 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-dichlorophenyl)sulfonyl-3-hydroxyazetidin-3-yl]methoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 90665456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).