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

C22H20N2O3S — CID 54650857

IUPAC(2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@H](CO)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20N2O3S/c23-14-20-22(18-12-10-17(11-13-18)9-8-16-6-7-16)21(15-25)24(20)28(26,27)19-4-2-1-3-5-19/h1-5,10-13,16,20-22,25H,6-7,15H2/t20-,21+,22-/m1/s1
InChIKeyHTSKYELAPRCAIC-BHIFYINESA-N
MW392.48 g/mol
LogP2.49
Rot. Bonds4

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

(2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650857) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650857
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name(2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@H](CO)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20N2O3S/c23-14-20-22(18-12-10-17(11-13-18)9-8-16-6-7-16)21(15-25)24(20)28(26,27)19-4-2-1-3-5-19/h1-5,10-13,16,20-22,25H,6-7,15H2/t20-,21+,22-/m1/s1
InChIKeyHTSKYELAPRCAIC-BHIFYINESA-N
XLogP2.49
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.49
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,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650857) is (2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@H](CO)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is HTSKYELAPRCAIC-BHIFYINESA-N. The full InChI is InChI=1S/C22H20N2O3S/c23-14-20-22(18-12-10-17(11-13-18)9-8-16-6-7-16)21(15-25)24(20)28(26,27)19-4-2-1-3-5-19/h1-5,10-13,16,20-22,25H,6-7,15H2/t20-,21+,22-/m1/s1.
What are the key properties of (2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 392.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).