(2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile

C23H23FN2O3S — CID 54651076

IUPAC(2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H23FN2O3S/c24-19-7-4-8-20(13-19)30(28,29)26-21(14-25)23(22(26)15-27)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,27H,1-3,6,15H2/t21-,22+,23+/m0/s1
InChIKeySMZVUUXEEBSELG-YTFSRNRJSA-N
MW426.51 g/mol
LogP3.82
Rot. Bonds5

About (2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile

(2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54651076) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is (2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54651076
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name(2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H23FN2O3S/c24-19-7-4-8-20(13-19)30(28,29)26-21(14-25)23(22(26)15-27)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,27H,1-3,6,15H2/t21-,22+,23+/m0/s1
InChIKeySMZVUUXEEBSELG-YTFSRNRJSA-N
XLogP3.82
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650007
(2S,3S,4R)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54649948
(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-(4-prop-1-enylphenyl)azetidine-2-carbonitrile
CID 139032039
(2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650036
(2R,3S,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 54650348
(2R,3R,4S)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)azetidine-1-carboxamide
CID 54650951
(2S,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile
CID 54650341
(2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650857
(2R,3S,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
CID 54650168
(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650236
(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenylazetidine-2-carbonitrile
CID 54650663
(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile
CID 54650372

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54651076) is (2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is SMZVUUXEEBSELG-YTFSRNRJSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c24-19-7-4-8-20(13-19)30(28,29)26-21(14-25)23(22(26)15-27)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,27H,1-3,6,15H2/t21-,22+,23+/m0/s1.
What are the key properties of (2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2R,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 426.51 g/mol, XLogP of 3.82, 5 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-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54651076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).