4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile

C19H17Cl2FN2O3S — CID 134379037

IUPAC4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(C[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2CO)cc1F
InChIInChI=1S/C19H17Cl2FN2O3S/c20-16-3-4-19(17(21)7-16)28(26,27)24-9-14(15(10-24)11-25)5-12-1-2-13(8-23)18(22)6-12/h1-4,6-7,14-15,25H,5,9-11H2/t14-,15?/m0/s1
InChIKeyHSCAQPSJBZLROI-MLCCFXAWSA-N
MW443.33 g/mol
LogP3.48
Rot. Bonds5

About 4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile

4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile (PubChem CID 134379037) has the molecular formula C19H17Cl2FN2O3S and a molecular weight of 443.33 g/mol. Its IUPAC name is 4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
PubChem CID134379037
Molecular FormulaC19H17Cl2FN2O3S
Molecular Weight443.33 g/mol
Exact Mass442.03
IUPAC Name4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(C[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2CO)cc1F
InChIInChI=1S/C19H17Cl2FN2O3S/c20-16-3-4-19(17(21)7-16)28(26,27)24-9-14(15(10-24)11-25)5-12-1-2-13(8-23)18(22)6-12/h1-4,6-7,14-15,25H,5,9-11H2/t14-,15?/m0/s1
InChIKeyHSCAQPSJBZLROI-MLCCFXAWSA-N
XLogP3.48
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile
CID 156567287
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methanol
CID 66570215
[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 134374890
4-[[1-(2,4-dichlorophenyl)sulfinyl-4-methylidenepyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
CID 134379164
4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 43427820
5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107889459
[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
CID 175322511
4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
CID 175688867
3-chloro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile
CID 102932852
(1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol
CID 138377898
(3S,4R)-1-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79410117

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile (CID 134379037) is 4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile is N#Cc1ccc(C[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2CO)cc1F.
What is the InChIKey of 4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is HSCAQPSJBZLROI-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O3S/c20-16-3-4-19(17(21)7-16)28(26,27)24-9-14(15(10-24)11-25)5-12-1-2-13(8-23)18(22)6-12/h1-4,6-7,14-15,25H,5,9-11H2/t14-,15?/m0/s1.
What are the key properties of 4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile?
4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 443.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 134379037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).