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

C24H21FN2O3S — CID 54650405

IUPAC(2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile
SMILESCc1ccccc1S(=O)(=O)N1[C@H](CO)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1C#N
InChIInChI=1S/C24H21FN2O3S/c1-16-4-2-3-5-23(16)31(29,30)27-21(14-26)24(22(27)15-28)19-8-6-17(7-9-19)18-10-12-20(25)13-11-18/h2-13,21-22,24,28H,15H2,1H3/t21-,22+,24-/m0/s1
InChIKeyIIKHEVSQOMMDHR-ZDXQCDESSA-N
MW436.51 g/mol
LogP3.84
Rot. Bonds5

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

(2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile (PubChem CID 54650405) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is (2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile
PubChem CID54650405
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name(2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile
SMILESCc1ccccc1S(=O)(=O)N1[C@H](CO)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1C#N
InChIInChI=1S/C24H21FN2O3S/c1-16-4-2-3-5-23(16)31(29,30)27-21(14-26)24(22(27)15-28)19-8-6-17(7-9-19)18-10-12-20(25)13-11-18/h2-13,21-22,24,28H,15H2,1H3/t21-,22+,24-/m0/s1
InChIKeyIIKHEVSQOMMDHR-ZDXQCDESSA-N
XLogP3.84
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile (CID 54650405) is (2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile is Cc1ccccc1S(=O)(=O)N1[C@H](CO)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1C#N.
What is the InChIKey of (2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile?
The InChIKey is IIKHEVSQOMMDHR-ZDXQCDESSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-16-4-2-3-5-23(16)31(29,30)27-21(14-26)24(22(27)15-28)19-8-6-17(7-9-19)18-10-12-20(25)13-11-18/h2-13,21-22,24,28H,15H2,1H3/t21-,22+,24-/m0/s1.
What are the key properties of (2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile?
(2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile has a molecular weight of 436.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidine-2-carbonitrile is sourced from PubChem (CID 54650405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).