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

C25H26N2O3S — CID 54650255

IUPAC(2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H26N2O3S/c26-16-23-25(22-14-12-20(13-15-22)11-10-19-6-4-5-7-19)24(17-28)27(23)31(29,30)18-21-8-2-1-3-9-21/h1-3,8-9,12-15,19,23-25,28H,4-7,17-18H2/t23-,24+,25+/m0/s1
InChIKeyINPJFEJRGCFSQT-ISJGIBHGSA-N
MW434.56 g/mol
LogP3.41
Rot. Bonds5

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

(2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650255) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is (2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650255
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name(2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H26N2O3S/c26-16-23-25(22-14-12-20(13-15-22)11-10-19-6-4-5-7-19)24(17-28)27(23)31(29,30)18-21-8-2-1-3-9-21/h1-3,8-9,12-15,19,23-25,28H,4-7,17-18H2/t23-,24+,25+/m0/s1
InChIKeyINPJFEJRGCFSQT-ISJGIBHGSA-N
XLogP3.41
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.41
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 (2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650255) is (2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is INPJFEJRGCFSQT-ISJGIBHGSA-N. The full InChI is InChI=1S/C25H26N2O3S/c26-16-23-25(22-14-12-20(13-15-22)11-10-19-6-4-5-7-19)24(17-28)27(23)31(29,30)18-21-8-2-1-3-9-21/h1-3,8-9,12-15,19,23-25,28H,4-7,17-18H2/t23-,24+,25+/m0/s1.
What are the key properties of (2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 434.56 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).