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

C20H24N2O3S — CID 54650378

IUPAC(2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@H]1CO
InChIInChI=1S/C20H24N2O3S/c1-26(24,25)22-18(13-21)20(19(22)14-23)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h9-12,15,18-20,23H,2-6,14H2,1H3/t18-,19-,20-/m1/s1
InChIKeyAINXGCJTFTULJC-VAMGGRTRSA-N
MW372.49 g/mol
LogP2.23
Rot. Bonds3

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

(2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile (PubChem CID 54650378) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
PubChem CID54650378
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@H]1CO
InChIInChI=1S/C20H24N2O3S/c1-26(24,25)22-18(13-21)20(19(22)14-23)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h9-12,15,18-20,23H,2-6,14H2,1H3/t18-,19-,20-/m1/s1
InChIKeyAINXGCJTFTULJC-VAMGGRTRSA-N
XLogP2.23
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile (CID 54650378) is (2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile is CS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@H]1CO.
What is the InChIKey of (2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The InChIKey is AINXGCJTFTULJC-VAMGGRTRSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-26(24,25)22-18(13-21)20(19(22)14-23)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h9-12,15,18-20,23H,2-6,14H2,1H3/t18-,19-,20-/m1/s1.
What are the key properties of (2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
(2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile has a molecular weight of 372.49 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile is sourced from PubChem (CID 54650378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).