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

C23H22N2O3S — CID 54649987

IUPAC(2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile
SMILESCc1ccccc1S(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO
InChIInChI=1S/C23H22N2O3S/c1-16-4-2-3-5-22(16)29(27,28)25-20(14-24)23(21(25)15-26)19-12-10-18(11-13-19)9-8-17-6-7-17/h2-5,10-13,17,20-21,23,26H,6-7,15H2,1H3/t20-,21+,23-/m1/s1
InChIKeyWYRXOKNMJBDANC-FUPPJEDESA-N
MW406.51 g/mol
LogP2.80
Rot. Bonds4

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

(2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile (PubChem CID 54649987) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile
PubChem CID54649987
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name(2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile
SMILESCc1ccccc1S(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO
InChIInChI=1S/C23H22N2O3S/c1-16-4-2-3-5-22(16)29(27,28)25-20(14-24)23(21(25)15-26)19-12-10-18(11-13-19)9-8-17-6-7-17/h2-5,10-13,17,20-21,23,26H,6-7,15H2,1H3/t20-,21+,23-/m1/s1
InChIKeyWYRXOKNMJBDANC-FUPPJEDESA-N
XLogP2.80
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.80
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)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile (CID 54649987) is (2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile is Cc1ccccc1S(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO.
What is the InChIKey of (2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile?
The InChIKey is WYRXOKNMJBDANC-FUPPJEDESA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-16-4-2-3-5-22(16)29(27,28)25-20(14-24)23(21(25)15-26)19-12-10-18(11-13-19)9-8-17-6-7-17/h2-5,10-13,17,20-21,23,26H,6-7,15H2,1H3/t20-,21+,23-/m1/s1.
What are the key properties of (2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile?
(2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile has a molecular weight of 406.51 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile is sourced from PubChem (CID 54649987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).