4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C18H16ClFN2O5S — CID 139300600

IUPAC4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C18H16ClFN2O5S/c19-13-2-5-15(6-3-13)28(25,26)22-9-17(18(24,10-22)11-23)27-14-4-1-12(8-21)16(20)7-14/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
InChIKeyZNGHMFZWPHGPCS-ZWKOTPCHSA-N
MW426.85 g/mol
LogP1.53
Rot. Bonds5

About 4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 139300600) has the molecular formula C18H16ClFN2O5S and a molecular weight of 426.85 g/mol. Its IUPAC name is 4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID139300600
Molecular FormulaC18H16ClFN2O5S
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C18H16ClFN2O5S/c19-13-2-5-15(6-3-13)28(25,26)22-9-17(18(24,10-22)11-23)27-14-4-1-12(8-21)16(20)7-14/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
InChIKeyZNGHMFZWPHGPCS-ZWKOTPCHSA-N
XLogP1.53
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(((3S,4R)-1-((2-cyano-4-(trifluoromethyl)phenyl)sulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl)oxy)-2-fluorobenzonitrile
CID 134367627
4-((1-((2,4-Dichlorophenyl)sulfonyl)-3-hydroxyazetidin-3-yl)methoxy)-2-fluorobenzonitrile
CID 90665456
4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300630
2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 139300726
4-[(3S,4R)-1-(2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300799
4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300861
4-[[1-(2,4-Dichlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methoxy]-2-fluorobenzonitrile
CID 90665450
4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 145952261
4-[[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-3,4-dihydroxypyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile
CID 145953322
4-[(3R,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 145955149
4-[[1-(2,4-Dichlorophenyl)sulfonyl-3-hydroxypyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile
CID 145956421
4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 145957240

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 139300600) is 4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@]2(O)CO)cc1F.
What is the InChIKey of 4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is ZNGHMFZWPHGPCS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H16ClFN2O5S/c19-13-2-5-15(6-3-13)28(25,26)22-9-17(18(24,10-22)11-23)27-14-4-1-12(8-21)16(20)7-14/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 426.85 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 139300600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).