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

C19H22N2O3S — CID 134830264

IUPAC(2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1C#N
InChIInChI=1S/C19H22N2O3S/c1-25(23,24)21-17(12-20)19(18(21)13-22)16-10-8-15(9-11-16)7-6-14-4-2-3-5-14/h8-11,14,17-19,22H,2-5,13H2,1H3/t17-,18+,19+/m0/s1
InChIKeyJNKLWSMLSPYQEQ-IPMKNSEASA-N
MW358.46 g/mol
LogP1.84
Rot. Bonds3

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

(2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile (PubChem CID 134830264) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
PubChem CID134830264
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
SMILESCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1C#N
InChIInChI=1S/C19H22N2O3S/c1-25(23,24)21-17(12-20)19(18(21)13-22)16-10-8-15(9-11-16)7-6-14-4-2-3-5-14/h8-11,14,17-19,22H,2-5,13H2,1H3/t17-,18+,19+/m0/s1
InChIKeyJNKLWSMLSPYQEQ-IPMKNSEASA-N
XLogP1.84
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.84
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)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile (CID 134830264) is (2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile is CS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1C#N.
What is the InChIKey of (2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
The InChIKey is JNKLWSMLSPYQEQ-IPMKNSEASA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-25(23,24)21-17(12-20)19(18(21)13-22)16-10-8-15(9-11-16)7-6-14-4-2-3-5-14/h8-11,14,17-19,22H,2-5,13H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile?
(2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile has a molecular weight of 358.46 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-[4-(2-cyclopentylethynyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile is sourced from PubChem (CID 134830264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).