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

C18H15Cl2FN2O5S — CID 139300861

IUPAC4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@]2(O)CO)cc1F
InChIInChI=1S/C18H15Cl2FN2O5S/c19-12-2-4-16(14(20)5-12)29(26,27)23-8-17(18(25,9-23)10-24)28-13-3-1-11(7-22)15(21)6-13/h1-6,17,24-25H,8-10H2/t17-,18-/m0/s1
InChIKeyVEKPUFJACSQBMV-ROUUACIJSA-N
MW461.30 g/mol
LogP2.18
Rot. Bonds5

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

4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 139300861) has the molecular formula C18H15Cl2FN2O5S and a molecular weight of 461.30 g/mol. Its IUPAC name is 4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID139300861
Molecular FormulaC18H15Cl2FN2O5S
Molecular Weight461.30 g/mol
Exact Mass460.01
IUPAC Name4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@]2(O)CO)cc1F
InChIInChI=1S/C18H15Cl2FN2O5S/c19-12-2-4-16(14(20)5-12)29(26,27)23-8-17(18(25,9-23)10-24)28-13-3-1-11(7-22)15(21)6-13/h1-6,17,24-25H,8-10H2/t17-,18-/m0/s1
InChIKeyVEKPUFJACSQBMV-ROUUACIJSA-N
XLogP2.18
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-((1-((2,4-Dichlorophenyl)sulfonyl)-3-hydroxyazetidin-3-yl)methoxy)-2-fluorobenzonitrile
CID 90665456
4-[(3S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300600
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-[[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
4-[(3R,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 145957491

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 139300861) is 4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@]2(O)CO)cc1F.
What is the InChIKey of 4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is VEKPUFJACSQBMV-ROUUACIJSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O5S/c19-12-2-4-16(14(20)5-12)29(26,27)23-8-17(18(25,9-23)10-24)28-13-3-1-11(7-22)15(21)6-13/h1-6,17,24-25H,8-10H2/t17-,18-/m0/s1.
What are the key properties of 4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 461.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 139300861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).