(2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

C19H19FN2O3S — CID 54650039

IUPAC(2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCCS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1CO
InChIInChI=1S/C19H19FN2O3S/c1-2-26(24,25)22-17(11-21)19(18(22)12-23)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,23H,2,12H2,1H3/t17-,18+,19-/m1/s1
InChIKeyFWARPLPHHGVTHJ-CEXWTWQISA-N
MW374.44 g/mol
LogP2.49
Rot. Bonds5

About (2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

(2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650039) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650039
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name(2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESCCS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1CO
InChIInChI=1S/C19H19FN2O3S/c1-2-26(24,25)22-17(11-21)19(18(22)12-23)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,23H,2,12H2,1H3/t17-,18+,19-/m1/s1
InChIKeyFWARPLPHHGVTHJ-CEXWTWQISA-N
XLogP2.49
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US9751873, Example 121
CID 118222992
US9751873, Example 128
CID 118223127
(2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650255
(2S,3S,4S)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 54650347
(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
CID 54649909
(2S,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
CID 54649910
(2S,3S,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-2-carbonitrile
CID 54649911
(2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54649920
(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile
CID 54649973
(2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2-azetidinecarbonitrile
CID 54649987
(2R,3S,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2-azetidinecarbonitrile
CID 54649988
(2R,3R,4S)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650005

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650039) is (2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is CCS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]1CO.
What is the InChIKey of (2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is FWARPLPHHGVTHJ-CEXWTWQISA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-2-26(24,25)22-17(11-21)19(18(22)12-23)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,23H,2,12H2,1H3/t17-,18+,19-/m1/s1.
What are the key properties of (2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 374.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).