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

C19H17Cl2FN2O4S — CID 90665450

IUPAC4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1F
InChIInChI=1S/C19H17Cl2FN2O4S/c20-14-2-4-18(16(21)9-14)29(26,27)24-7-5-19(25,6-8-24)12-28-15-3-1-13(11-23)17(22)10-15/h1-4,9-10,25H,5-8,12H2
InChIKeyRHZOBQUFIPYJNS-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.60
Rot. Bonds5

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

4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile (PubChem CID 90665450) has the molecular formula C19H17Cl2FN2O4S and a molecular weight of 459.33 g/mol. Its IUPAC name is 4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile
PubChem CID90665450
Molecular FormulaC19H17Cl2FN2O4S
Molecular Weight459.33 g/mol
Exact Mass458.03
IUPAC Name4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1F
InChIInChI=1S/C19H17Cl2FN2O4S/c20-14-2-4-18(16(21)9-14)29(26,27)24-7-5-19(25,6-8-24)12-28-15-3-1-13(11-23)17(22)10-15/h1-4,9-10,25H,5-8,12H2
InChIKeyRHZOBQUFIPYJNS-UHFFFAOYSA-N
XLogP3.60
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.60
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-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile (CID 90665450) is 4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile is N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1F.
What is the InChIKey of 4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile?
The InChIKey is RHZOBQUFIPYJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O4S/c20-14-2-4-18(16(21)9-14)29(26,27)24-7-5-19(25,6-8-24)12-28-15-3-1-13(11-23)17(22)10-15/h1-4,9-10,25H,5-8,12H2.
What are the key properties of 4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile?
4-[[1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile has a molecular weight of 459.33 g/mol, XLogP of 3.60, 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-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 90665450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).