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

C18H17FN2O3S — CID 54650341

IUPAC(2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO
InChIInChI=1S/C18H17FN2O3S/c1-25(23,24)21-16(10-20)18(17(21)11-22)13-8-6-12(7-9-13)14-4-2-3-5-15(14)19/h2-9,16-18,22H,11H2,1H3/t16-,17+,18+/m1/s1
InChIKeyPTDGAOVNNFEWBY-SQNIBIBYSA-N
MW360.41 g/mol
LogP2.10
Rot. Bonds4

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

(2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile (PubChem CID 54650341) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
PubChem CID54650341
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name(2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO
InChIInChI=1S/C18H17FN2O3S/c1-25(23,24)21-16(10-20)18(17(21)11-22)13-8-6-12(7-9-13)14-4-2-3-5-15(14)19/h2-9,16-18,22H,11H2,1H3/t16-,17+,18+/m1/s1
InChIKeyPTDGAOVNNFEWBY-SQNIBIBYSA-N
XLogP2.10
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile (CID 54650341) is (2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile is CS(=O)(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO.
What is the InChIKey of (2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The InChIKey is PTDGAOVNNFEWBY-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-25(23,24)21-16(10-20)18(17(21)11-22)13-8-6-12(7-9-13)14-4-2-3-5-15(14)19/h2-9,16-18,22H,11H2,1H3/t16-,17+,18+/m1/s1.
What are the key properties of (2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
(2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile has a molecular weight of 360.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile is sourced from PubChem (CID 54650341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).